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BDBM50140863 4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-2-morpholin-4-ylmethyl-6,8-dinitro-5H-pyrimido[5,4-b]indole::CHEMBL284024

InChI string: InChI=1S/C27H28F2N8O5/c28-20-2-1-17(13-21(20)29)3-4-33-5-7-35(8-6-33)27-26-25(30-23(31-27)16-34-9-11-42-12-10-34)19-14-18(36(38)39)15-22(37(40)41)24(19)32-26/h1-2,13-15,32H,3-12,16H2

SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)c2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1

InChI Key: InChIKey=NOYHLVPSJIKFBF-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50140863   
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
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140863
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H28F2N8O5/c28-20-2-1-17(13-21(20)29)3-4-33-5-7-35(8-6-33)27-26-25(30-23(31-27)16-34-9-11-42-12-10-34)19-14-18(36(38)39)15-22(37(40)41)24(19)32-26/h1-2,13-15,32H,3-12,16H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 19n/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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140863
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H28F2N8O5/c28-20-2-1-17(13-21(20)29)3-4-33-5-7-35(8-6-33)27-26-25(30-23(31-27)16-34-9-11-42-12-10-34)19-14-18(36(38)39)15-22(37(40)41)24(19)32-26/h1-2,13-15,32H,3-12,16H2
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 4.23E+4n/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))
BDBM50140863
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H28F2N8O5/c28-20-2-1-17(13-21(20)29)3-4-33-5-7-35(8-6-33)27-26-25(30-23(31-27)16-34-9-11-42-12-10-34)19-14-18(36(38)39)15-22(37(40)41)24(19)32-26/h1-2,13-15,32H,3-12,16H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 118n/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
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140863
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H28F2N8O5/c28-20-2-1-17(13-21(20)29)3-4-33-5-7-35(8-6-33)27-26-25(30-23(31-27)16-34-9-11-42-12-10-34)19-14-18(36(38)39)15-22(37(40)41)24(19)32-26/h1-2,13-15,32H,3-12,16H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.48E+3n/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
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140863
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2[nH]c3c(nc(CN4CCOCC4)nc3c2c1)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C27H28F2N8O5/c28-20-2-1-17(13-21(20)29)3-4-33-5-7-35(8-6-33)27-26-25(30-23(31-27)16-34-9-11-42-12-10-34)19-14-18(36(38)39)15-22(37(40)41)24(19)32-26/h1-2,13-15,32H,3-12,16H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 8.22E+3n/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