Compound Detail

CHEMBL4789854

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1N[C@H]1C[C@H]2CC[C@@H](C1)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4789854
Phase	Preclinical
Structure Type	MOL
InChI Key	BBSDBCCFBLCBIV-ITGUQSILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

1.97

ALogP

HBA

HBD

124.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	9.0	8.34	1.0	2
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	1.0	nM	9.0	Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH pep...	27167172
Serine/threonine-protein kinase Chk1	IC50	=	21.0	nM	7.68	Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-indu...	27167172
Serine/threonine-protein kinase Chk2	IC50	=	11000.0	nM	4.96	Inhibition of CHK2 (unknown origin) using Biotin-KKKVSRSGLYRSPSMPENLNRPR peptide...	27167172

PubMed	DOI	Target Context	# Activities
27167172	10.1021/acs.jmedchem.5b01938	Serine/threonine-protein kinase Chk1	2
27167172	10.1021/acs.jmedchem.5b01938	Unchecked	1
27167172	10.1021/acs.jmedchem.5b01938	Serine/threonine-protein kinase Chk2	1
27167172	10.1021/acs.jmedchem.5b01938	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine