Compound Detail

CHEMBL4781661

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C=CC(=O)N1c2c(N)nc(N)nc2CCC1CCc1ccc(C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4781661
Phase	Preclinical
Structure Type	MOL
InChI Key	HFGZBFDLVJYSGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

2.42

ALogP

HBA

HBD

98.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.0	5.0	9930.0	1
NCI-H1299 CHEMBL612255	IC50	4.73	4.73	18500.0	1
HeLa CHEMBL399	IC50	4.57	4.57	27100.0	1
HT-29 CHEMBL384	IC50	4.33	4.33	46300.0	1
A549 CHEMBL392	IC50	4.22	4.22	59900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	9930.0	nM	5.0	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	32058237
NCI-H1299	IC50	=	18500.0	nM	4.73	Antiproliferative activity against human H1299 cells assessed as reduction in ce...	32058237
HeLa	IC50	=	27100.0	nM	4.57	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32058237
HT-29	IC50	=	46300.0	nM	4.33	Antiproliferative activity against human HT29 cells assessed as reduction in cel...	32058237
A549	IC50	=	59900.0	nM	4.22	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