Compound Detail

CHEMBL4794744

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COc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4794744
Phase	Preclinical
Structure Type	MOL
InChI Key	VBUWUPOIDJTZRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.9

MW (Da)

2.17

ALogP

HBA

HBD

107.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1299 CHEMBL612255	IC50	6.24	6.24	570.0	1
HL-60 CHEMBL383	IC50	6.2	6.2	630.0	1
HeLa CHEMBL399	IC50	5.57	5.57	2710.0	1
HT-29 CHEMBL384	IC50	5.25	5.25	5620.0	1
A549 CHEMBL392	IC50	5.21	5.21	6160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1299	IC50	=	570.0	nM	6.24	Antiproliferative activity against human H1299 cells assessed as reduction in ce...	32058237
HL-60	IC50	=	630.0	nM	6.2	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	32058237
HeLa	IC50	=	2710.0	nM	5.57	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32058237
HT-29	IC50	=	5620.0	nM	5.25	Antiproliferative activity against human HT29 cells assessed as reduction in cel...	32058237
A549	IC50	=	6160.0	nM	5.21	Antiproliferative activity against human A549 cells assessed as reduction in cel...	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