Compound Detail

CHEMBL220035

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N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220035
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUEAHWHCYOLVEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.9

MW (Da)

4.59

ALogP

HBA

HBD

134.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.92

IC50 1 meas. best 7.89

Ki 1 meas. best 7.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	7.89	7.89	13.0	1
NCI-H1299 CHEMBL612255	EC50	5.92	5.92	1200.0	1
HeLa CHEMBL399	EC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	Ki	=	12.59	nM	7.9	Inhibition of Chk1	19385614
Serine/threonine-protein kinase Chk1	IC50	=	13.0	nM	7.89	Inhibition of recombinant Chk1	17352464
NCI-H1299	EC50	=	1200.0	nM	5.92	Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubic...	17352464
HeLa	EC50	=	1400.0	nM	5.85	Cytotoxicity against HeLa cells in presence of doxorubicin by MTS assay	17352464

PubMed	DOI	Target Context	# Activities
17352464	10.1021/jm061247v	HeLa	3
17352464	10.1021/jm061247v	NCI-H1299	2
17352464	10.1021/jm061247v	SW-620	2
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Chk1	1
19385614	10.1021/jm801444x	Serine/threonine-protein kinase Chk1	1

Data from ChEMBL 36 via Core Engine