Compound Detail

CHEMBL1825102

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CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1825102
Phase	Preclinical
Structure Type	MOL
InChI Key	SLTWTVOINKYHIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

4.22

ALogP

HBA

HBD

118.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.89	7.89	13.0	1
Aurora kinase A CHEMBL4722	IC50	7.02	7.02	95.0	1
K562 CHEMBL385	IC50	6.52	6.52	300.0	1
HCT-116 CHEMBL394	IC50	6.5	6.5	320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 1/cyclin B1	IC50	=	13.0	nM	7.89	Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.0...	21798738
Aurora kinase A	IC50	=	95.0	nM	7.02	Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at ...	21798738
K562	IC50	=	300.0	nM	6.52	Cell cycle arrest in human K562 cells assessed as accumulation of cells at G2/M ...	21798738
HCT-116	IC50	=	320.0	nM	6.5	Cytotoxicity against human HCT116 cells assessed as growth inhibition at 0.01 to...	21798738

PubMed	DOI	Target Context	# Activities
21798738	10.1016/j.bmcl.2011.06.129	Cyclin-dependent kinase 1/cyclin B1	1
21798738	10.1016/j.bmcl.2011.06.129	Aurora kinase A	1
21798738	10.1016/j.bmcl.2011.06.129	K562	1
21798738	10.1016/j.bmcl.2011.06.129	HCT-116	1

Data from ChEMBL 36 via Core Engine