Compound Detail

CHEMBL5414350

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(NC(=O)C2CC2)cc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5414350
Phase	Preclinical
Structure Type	MOL
InChI Key	ILEUMCNPVQDYDH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.4

MW (Da)

5.64

ALogP

HBA

HBD

78.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	7.5	7.5	31.7	1
HepG2 CHEMBL395	IC50	6.7	6.7	200.9	1
B16-F10 CHEMBL612656	IC50	6.35	6.35	442.6	1
HeLa CHEMBL399	IC50	6.3	6.3	498.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	31.7	nM	7.5	Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of...	36621138
HepG2	IC50	=	200.9	nM	6.7	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36621138
B16-F10	IC50	=	442.6	nM	6.35	Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of...	36621138
HeLa	IC50	=	498.8	nM	6.3	Antiproliferative activity against human HeLa 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