Compound Detail

CHEMBL4793044

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COc1ccccc1CCC1CCc2nc(Cl)nc(N)c2N1C(=O)CCl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4793044
Phase	Preclinical
Structure Type	MOL
InChI Key	KBPXJEBBSWGBNH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.3

MW (Da)

3.24

ALogP

HBA

HBD

81.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.62	6.62	240.0	1
HeLa CHEMBL399	IC50	6.03	6.03	940.0	1
HT-29 CHEMBL384	IC50	5.6	5.6	2520.0	1
A549 CHEMBL392	IC50	5.47	5.47	3350.0	1
NCI-H1299 CHEMBL612255	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	240.0	nM	6.62	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	32058237
HeLa	IC50	=	940.0	nM	6.03	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32058237
HT-29	IC50	=	2520.0	nM	5.6	Antiproliferative activity against human HT29 cells assessed as reduction in cel...	32058237
A549	IC50	=	3350.0	nM	5.47	Antiproliferative activity against human A549 cells assessed as reduction in cel...	32058237
NCI-H1299	IC50	=	32000.0	nM	4.5	Antiproliferative activity against human H1299 cells assessed as reduction in ce...	32058237

PubMed	DOI	Target Context	# Activities
32058237	10.1016/j.ejmech.2020.112113	NCI-H1299	1
32058237	10.1016/j.ejmech.2020.112113	A549	1
32058237	10.1016/j.ejmech.2020.112113	HL-60	1
32058237	10.1016/j.ejmech.2020.112113	HeLa	1
32058237	10.1016/j.ejmech.2020.112113	HT-29	1
32058237	10.1016/j.ejmech.2020.112113	Methionine synthase	1

Data from ChEMBL 36 via Core Engine