Compound Detail

CHEMBL364927

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)c2c(F)cccc2F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364927
Phase	Preclinical
Structure Type	MOL
InChI Key	REWUWHLCHRZZTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.4

MW (Da)

1.75

ALogP

HBA

HBD

128.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 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
HeLa CHEMBL399	IC50	6.89	6.89	130.0	1
HCT-116 CHEMBL394	IC50	6.04	6.04	910.0	1
A-375 CHEMBL613859	IC50	6.01	6.01	970.0	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
HeLa	IC50	=	130.0	nM	6.89	In vitro inhibitory concentration against cell proliferation in human HeLa (cerv...	15974571
HCT-116	IC50	=	910.0	nM	6.04	In vitro inhibitory concentration against cell proliferation in human HCT116 (co...	15974571
A-375	IC50	=	970.0	nM	6.01	In vitro inhibitory concentration against cell proliferation in human A375 (mali...	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	A-375	1

Data from ChEMBL 36 via Core Engine