Compound Detail

CHEMBL4743143

Enter ChEMBL ID:

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

CC[C@@]1(OC(=O)CCNC(=S)NC(=O)c2ccc(F)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743143
Phase	Preclinical
Structure Type	MOL
InChI Key	JWWXKDCTYFRWFH-HKBQPEDESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.6

MW (Da)

3.46

ALogP

HBA

HBD

128.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hep 3B2 CHEMBL4296437	IC50	7.1	7.1	79.1	1
A549 CHEMBL392	IC50	6.38	6.38	418.5	1
KB CHEMBL398	IC50	6.05	6.05	894.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hep 3B2	IC50	=	79.1	nM	7.1	Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af...	31881457
A549	IC50	=	418.5	nM	6.38	Cytotoxicity against human A549 cells assessed as growth inhibition measured aft...	31881457
KB	IC50	=	894.3	nM	6.05	Cytotoxicity against human KB cells assessed as growth inhibition measured after...	31881457

PubMed	DOI	Target Context	# Activities
31881457	10.1016/j.ejmech.2019.111971	Hep 3B2	1
31881457	10.1016/j.ejmech.2019.111971	MCF7	1
31881457	10.1016/j.ejmech.2019.111971	A549	1
31881457	10.1016/j.ejmech.2019.111971	KB	1
31881457	10.1016/j.ejmech.2019.111971	MDA-MB-231	1
31881457	10.1016/j.ejmech.2019.111971	Unchecked	1

Data from ChEMBL 36 via Core Engine