Compound Detail

CHEMBL4647394

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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=N)NS(=O)(=O)c4ccccc4)CC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4647394
Phase	Preclinical
Structure Type	MOL
InChI Key	PMNYSHFNBVVZGK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.5

MW (Da)

1.89

ALogP

HBA

HBD

135.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.5	7.435	32.0	2
A549 CHEMBL392	IC50	7.5	7.325	32.0	2
HeLa CHEMBL399	IC50	7.5	7.5	32.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	32.0	nM	7.5	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30660827
HL-60	IC50	=	32.0	nM	7.5	Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay	30660827
HeLa	IC50	=	32.0	nM	7.5	Anticancer activity against human HeLa cells assessed as reduction in cell viabi...	31881454
HL-60	IC50	=	43.0	nM	7.37	Anticancer activity against human HL-60 cells assessed as reduction in cell viab...	31881454
A549	IC50	=	71.0	nM	7.15	Anticancer activity against human A549 cells assessed as reduction in cell viabi...	31881454

PubMed	DOI	Target Context	# Activities
30660827	10.1016/j.ejmech.2019.01.017	A549	1
30660827	10.1016/j.ejmech.2019.01.017	HL-60	1
31881454	10.1016/j.ejmech.2019.111970	A549	1
31881454	10.1016/j.ejmech.2019.111970	HL-60	1
31881454	10.1016/j.ejmech.2019.111970	HeLa	1

Data from ChEMBL 36 via Core Engine