Compound Detail

CHEMBL5412150

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COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CCCC4)c3)ncn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5412150
Phase	Preclinical
Structure Type	MOL
InChI Key	WVFFEEBYDGIYAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

5.10

ALogP

HBA

HBD

88.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	8.02	8.02	9.6	1
HeLa CHEMBL399	IC50	7.38	7.38	41.5	1
MDA-MB-231 CHEMBL400	IC50	6.98	6.98	105.4	1
HepG2 CHEMBL395	IC50	6.8	6.8	158.2	1
A549 CHEMBL392	IC50	6.7	6.7	198.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	9.6	nM	8.02	Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of...	36621138
HeLa	IC50	=	41.5	nM	7.38	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	36621138
MDA-MB-231	IC50	=	105.4	nM	6.98	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	36621138
HepG2	IC50	=	158.2	nM	6.8	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36621138
A549	IC50	=	198.1	nM	6.7	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	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