Compound Detail

CHEMBL2322318

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COc1cc(C(=O)c2nc(-c3ccccc3)cn2-c2cccs2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2322318
Phase	Preclinical
Structure Type	MOL
InChI Key	JMSIBGPHQDDXMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

4.86

ALogP

HBA

HBD

62.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.1	7.835	8.0	2
A-375 CHEMBL613859	IC50	7.7	7.7	20.0	1
MDA-MB-435 CHEMBL614697	IC50	7.6	7.6	25.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	8.0	nM	8.1	Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr...	23547728
A-375	IC50	=	20.0	nM	7.7	Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs...	23547728
MDA-MB-435	IC50	=	25.0	nM	7.6	Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ...	23547728
NON-PROTEIN TARGET	IC50	=	27.0	nM	7.57	Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti...	23547728

PubMed	DOI	Target Context	# Activities
23547728	10.1021/jm4001117	NON-PROTEIN TARGET	2
23547728	10.1021/jm4001117	MDA-MB-435	1
23547728	10.1021/jm4001117	A-375	1
23547728	10.1021/jm4001117	DU-145	1
23547728	10.1021/jm4001117	PPC-1	1
23547728	10.1021/jm4001117	PC-3	1
23547728	10.1021/jm4001117	LNCaP	1

Data from ChEMBL 36 via Core Engine