Compound Detail

CHEMBL5415365

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COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CCCCC4)c3)ncn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5415365
Phase	Preclinical
Structure Type	MOL
InChI Key	KJVKMCONIMNSQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

5.49

ALogP

HBA

HBD

88.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	7.63	7.63	23.6	1
HeLa CHEMBL399	IC50	7.28	7.28	52.5	1
A549 CHEMBL392	IC50	7.08	7.08	83.2	1
HepG2 CHEMBL395	IC50	6.78	6.78	166.2	1
B16-F10 CHEMBL612656	IC50	6.5	6.5	315.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	23.6	nM	7.63	Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of...	36621138
HeLa	IC50	=	52.5	nM	7.28	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	36621138
A549	IC50	=	83.2	nM	7.08	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36621138
HepG2	IC50	=	166.2	nM	6.78	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36621138
B16-F10	IC50	=	315.4	nM	6.5	Antiproliferative activity against mouse B16-F10 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