Compound Detail

CHEMBL1194993

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c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1194993
Phase	Preclinical
Structure Type	MOL
InChI Key	CMVDRFFMSYMSRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

5.04

ALogP

HBA

HBD

37.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.05

EC50 1 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	7.14	7.14	72.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.05	5.958	882.0	5
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.29	5.29	5080.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.17	5.17	6700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	72.0	nM	7.14	Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i...	29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	882.0	nM	6.05	Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse...	28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	882.0	nM	6.05	Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accum...	29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	882.0	nM	6.05	Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu...	30075623
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	882.0	nM	6.05	Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst...	30390439
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	2570.0	nM	5.59	Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior...	23017888
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	5080.0	nM	5.29	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	6700.0	nM	5.17	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-

PubMed	DOI	Target Context	# Activities
29547272	10.1021/acs.jmedchem.7b01012	Broad substrate specificity ATP-binding cassette transporter ABCG2	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
30390439	10.1016/j.ejmech.2018.10.026	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
28471656	10.1021/acs.jmedchem.7b00441	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
28471656	10.1021/acs.jmedchem.7b00441	MDCK-II	2
30075623	10.1021/acs.jmedchem.8b01011	MDCK-II	2
28471656	10.1021/acs.jmedchem.7b00441	ADMET	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
30075623	10.1021/acs.jmedchem.8b01011	ADMET	1
30075623	10.1021/acs.jmedchem.8b01011	Broad substrate specificity ATP-binding cassette transporter ABCG2	1
30075623	10.1021/acs.jmedchem.8b01011	ATP-dependent translocase ABCB1	1
30075623	10.1021/acs.jmedchem.8b01011	Multidrug resistance-associated protein 1	1
21514013	10.1016/j.ejmech.2011.03.059	HL-60	1
23017888	10.1016/j.bmcl.2012.08.024	Broad substrate specificity ATP-binding cassette transporter ABCG2	1
21514013	10.1016/j.ejmech.2011.03.059	MDA-MB-231	1
21514013	10.1016/j.ejmech.2011.03.059	MCF7	1
21514013	10.1016/j.ejmech.2011.03.059	U2OS	1
21514013	10.1016/j.ejmech.2011.03.059	COLO 205	1
21514013	10.1016/j.ejmech.2011.03.059	NON-PROTEIN TARGET	1
21514013	10.1016/j.ejmech.2011.03.059	U-937	1

Data from ChEMBL 36 via Core Engine