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BDBM50140847 4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-nitro-5H-pyrimido[5,4-b]indole::CHEMBL282156

InChI string: InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2

SMILES: [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1

InChI Key: InChIKey=FOTDWYFVTJDSLW-UHFFFAOYSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50140847   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140847
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140847
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 6.62E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140847
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140847
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 183n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140847
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 59n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140847
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cccc2[nH]c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H20F2N6O2/c23-15-5-4-14(12-16(15)24)6-7-28-8-10-29(11-9-28)22-21-20(25-13-26-22)19-17(27-21)2-1-3-18(19)30(31)32/h1-5,12-13,27H,6-11H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 780n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


Citation and Details
More data for this
Ligand-Target Pair