Compound Detail

CHEMBL167823

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Cc1csc2ncnc(NCCc3ccc(Cl)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL167823
Phase	Preclinical
Structure Type	MOL
InChI Key	LEGUQDCVQXJFKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.8

MW (Da)

4.31

ALogP

HBA

HBD

37.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
J774 CHEMBL614123	IC50	8.3	8.3	5.0	1
P388 CHEMBL389	IC50	8.28	8.28	5.2	1
HL-60 CHEMBL383	IC50	8.07	8.07	8.5	1
A-431 CHEMBL614069	IC50	4.7	4.7	20000.0	1
ECV-304 CHEMBL614035	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
J774	IC50	=	5.0	nM	8.3	Cytotoxicity against J774 cells is the dose giving 50% decrease in the formation...	10206538
P388	IC50	=	5.2	nM	8.28	Cytotoxicity against P388 cells is the dose giving 50% decrease in the formation...	10206538
HL-60	IC50	=	8.5	nM	8.07	Cytotoxicity against HL-60 cells is the dose giving 50% decrease in the formatio...	10206538
A-431	IC50	=	20000.0	nM	4.7	Cytotoxicity against A437 cells is the dose giving 50% decrease in the formation...	10206538
ECV-304	IC50	=	34000.0	nM	4.47	Cytotoxicity against ECV-304 cells is the dose giving 50% decrease in the format...	10206538

PubMed	DOI	Target Context	# Activities
10206538	10.1016/s0960-894x(99)00088-8	P388	2
10206538	10.1016/s0960-894x(99)00088-8	J774	2
10206538	10.1016/s0960-894x(99)00088-8	HL-60	2
10206538	10.1016/s0960-894x(99)00088-8	ECV-304	2
10206538	10.1016/s0960-894x(99)00088-8	A-431	2

Data from ChEMBL 36 via Core Engine