Compound Detail

CHEMBL48085

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Oc1cc(O)c2nc(-c3ccc(O)c(O)c3)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48085
Phase	Preclinical
Structure Type	MOL
InChI Key	XWVVZTQPCQUBSZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.3

MW (Da)

2.79

ALogP

HBA

HBD

93.8

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HFF CHEMBL614071	IC50	5.16	4.7933	7000.0	3
MCF7 CHEMBL387	IC50	4.38	4.38	41300.0	1
NIH3T3 CHEMBL614822	IC50	4.33	4.33	47000.0	1
WiDr CHEMBL614647	IC50	4.32	4.32	47700.0	1
ANN-1 CHEMBL614520	IC50	4.23	4.23	58500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HFF	IC50	=	7000.0	nM	5.16	Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts	8201603
HFF	IC50	=	9000.0	nM	5.05	Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts	8201603
MCF7	IC50	=	41300.0	nM	4.38	Cytotoxic effect on MCF-7 human breast carcinoma cells	8201603
NIH3T3	IC50	=	47000.0	nM	4.33	Cytotoxic effect on 3T3 cells	8201603
WiDr	IC50	=	47700.0	nM	4.32	Cytotoxic effect on WiDr human colon cells	8201603
ANN-1	IC50	=	58500.0	nM	4.23	Cytotoxic effect on v-abl transformed murine ANN-1 cells	8201603
HFF	IC50	=	68000.0	nM	4.17	Inhibition of PDGF-induced mitogenesis in human foreskin fibroblasts	8201603

PubMed	DOI	Target Context	# Activities
8201603	10.1021/jm00037a020	HFF	3
8201603	10.1021/jm00037a020	Epidermal growth factor receptor	2
8201603	10.1021/jm00037a020	NIH3T3	1
8201603	10.1021/jm00037a020	ANN-1	1
8201603	10.1021/jm00037a020	MCF7	1
8201603	10.1021/jm00037a020	WiDr	1

Data from ChEMBL 36 via Core Engine