Compound Detail

CHEMBL5429962

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COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)nc(C)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5429962
Phase	Preclinical
Structure Type	MOL
InChI Key	KIDLLAMJPSNCMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

4.63

ALogP

HBA

HBD

88.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16-F10 CHEMBL612656	IC50	8.02	8.02	9.6	1
HepG2 CHEMBL395	IC50	7.03	7.03	93.2	1
HeLa CHEMBL399	IC50	6.92	6.92	120.5	1
SK-OV-3 CHEMBL614925	IC50	6.81	6.81	156.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16-F10	IC50	=	9.6	nM	8.02	Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of...	36621138
HepG2	IC50	=	93.2	nM	7.03	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36621138
HeLa	IC50	=	120.5	nM	6.92	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	36621138
SK-OV-3	IC50	=	156.3	nM	6.81	Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of...	36621138

PubMed	DOI	Target Context	# Activities
36621138	10.1016/j.ejmech.2022.115085	SK-OV-3	1
36621138	10.1016/j.ejmech.2022.115085	HepG2	1
36621138	10.1016/j.ejmech.2022.115085	MDA-MB-231	1
36621138	10.1016/j.ejmech.2022.115085	HeLa	1
36621138	10.1016/j.ejmech.2022.115085	B16-F10	1
36621138	10.1016/j.ejmech.2022.115085	A549	1

Data from ChEMBL 36 via Core Engine