Compound Detail

CHEMBL103556

Enter ChEMBL ID:

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

O=C(CCCSC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL103556
Phase	Preclinical
Structure Type	MOL
InChI Key	QRKPIHCUXJYMAF-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.6

MW (Da)

3.79

ALogP

HBA

HBD

107.5

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MM96L CHEMBL614170	IC50	6.05	6.05	900.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.55	5.55	2800.0	1
NFF CHEMBL614198	IC50	5.55	5.53	2800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MM96L	IC50	=	900.0	nM	6.05	Cytotoxicity against human melanoma MM96L cell line	15163181
MM96L	IC50	=	900.0	nM	6.05	Inhibition of human MM96L cells	18247554
NFF	IC50	=	2800.0	nM	5.55	Cytotoxicity against human normal neonatal foreskin fibroblasts (NFF)	15163181
NON-PROTEIN TARGET	IC50	=	2800.0	nM	5.55	Growth inhibition of human neonatal foreskin fibroblasts cells	18247554
NFF	IC50	=	3100.0	nM	5.51	Selectivity index, ratio of IC50 for human MM96L cells to IC50 for human NFF cel...	18247554

PubMed	DOI	Target Context	# Activities
15163181	10.1021/jm030222i	No relevant target	1
15163181	10.1021/jm030222i	NFF	1
15163181	10.1021/jm030222i	MM96L	1
15163181	10.1021/jm030222i	Unchecked	1
18247554	10.1021/jm7011408	MM96L	1
18247554	10.1021/jm7011408	NON-PROTEIN TARGET	1
18247554	10.1021/jm7011408	NFF	1

Data from ChEMBL 36 via Core Engine