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BDBM50140880 4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5,9-dimethyl-5H-pyrido[3',4':4,5]pyrrolo[3,2-d]pyrimidine::CHEMBL27007

InChI string: InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3

SMILES: Cc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1

InChI Key: InChIKey=DQRJVPCIGZXELF-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 = 50140880   
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))
BDBM50140880
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 33n/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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140880
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
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>1.00E+5n/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))
BDBM50140880
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
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))
BDBM50140880
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 21n/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))
BDBM50140880
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cc1nccc2n(C)c3c(ncnc3c12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.20E+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