Compound Detail

CHEMBL187395

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Cc1cc(C)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187395
Phase	Preclinical
Structure Type	MOL
InChI Key	QDICJHBKGMJCQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

1.62

ALogP

HBA

HBD

146.0

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	8.49	8.49	3.2	1
PC-3 CHEMBL390	IC50	7.43	7.43	37.0	1
HeLa CHEMBL399	IC50	7.14	7.14	72.0	1
MDA-MB-231 CHEMBL400	IC50	6.77	6.77	170.0	1
HCT-116 CHEMBL394	IC50	6.57	6.57	270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 1/cyclin B	IC50	=	3.2	nM	8.49	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
PC-3	IC50	=	37.0	nM	7.43	In vitro inhibitory concentration against cell proliferation in human PC-3 (pros...	15974571
HeLa	IC50	=	72.0	nM	7.14	In vitro inhibitory concentration against cell proliferation in human HeLa (cerv...	15974571
MDA-MB-231	IC50	=	170.0	nM	6.77	In vitro inhibitory concentration against cell proliferation in human MDA-MB-231...	15974571
HCT-116	IC50	=	270.0	nM	6.57	In vitro inhibitory concentration against cell proliferation in human HCT116 (co...	15974571

PubMed	DOI	Target Context	# Activities
15974571	10.1021/jm050267e	Cyclin-dependent kinase 1/cyclin B	1
15974571	10.1021/jm050267e	HeLa	1
15974571	10.1021/jm050267e	HCT-116	1
15974571	10.1021/jm050267e	MDA-MB-231	1
15974571	10.1021/jm050267e	PC-3	1

Data from ChEMBL 36 via Core Engine