Compound Detail

CHEMBL323346

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O=C(CCCSC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL323346
Phase	Preclinical
Structure Type	MOL
InChI Key	DBPXXAYXCRSMHU-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

3.27

ALogP

HBA

HBD

107.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MM96L CHEMBL614170	IC50	6.22	6.22	600.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.94	5.94	1140.0	1
NFF CHEMBL614198	IC50	5.94	5.83	1140.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MM96L	IC50	=	600.0	nM	6.22	Cytotoxicity against human melanoma MM96L cell line	15163181
MM96L	IC50	=	600.0	nM	6.22	Inhibition of human MM96L cells	18247554
NFF	IC50	=	1140.0	nM	5.94	Cytotoxicity against human normal neonatal foreskin fibroblasts (NFF)	15163181
NON-PROTEIN TARGET	IC50	=	1140.0	nM	5.94	Growth inhibition of human neonatal foreskin fibroblasts cells	18247554
NFF	IC50	=	1900.0	nM	5.72	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