Compound Detail

CHEMBL44227

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Oc1ccc(-c2nc3ccc(O)cc3s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL44227
Phase	Preclinical
Structure Type	MOL
InChI Key	UNCMKVXDLXKQDH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

243.3

MW (Da)

3.37

ALogP

HBA

HBD

53.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HFF CHEMBL614071	IC50	5.19	4.9767	6500.0	3
NIH3T3 CHEMBL614822	IC50	4.96	4.96	11000.0	1
ANN-1 CHEMBL614520	IC50	4.87	4.87	13500.0	1
MCF7 CHEMBL387	IC50	4.6	4.6	25000.0	1
WiDr CHEMBL614647	IC50	4.17	4.17	67200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HFF	IC50	=	6500.0	nM	5.19	Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts	8201603
NIH3T3	IC50	=	11000.0	nM	4.96	Cytotoxic effect on 3T3 cells	8201603
HFF	IC50	=	13000.0	nM	4.89	Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts	8201603
ANN-1	IC50	=	13500.0	nM	4.87	Cytotoxic effect on v-abl transformed murine ANN-1 cells	8201603
HFF	IC50	=	14000.0	nM	4.85	Inhibition of PDGF-induced mitogenesis in human foreskin fibroblasts	8201603
MCF7	IC50	=	25000.0	nM	4.6	Cytotoxic effect on MCF-7 human breast carcinoma cells	8201603
WiDr	IC50	=	67200.0	nM	4.17	Cytotoxic effect on WiDr human colon cells	8201603

PubMed	DOI	Target Context	# Activities
8201603	10.1021/jm00037a020	HFF	3
8201603	10.1021/jm00037a020	Epidermal growth factor receptor	2
-	10.6019/CHEMBL3301361	No relevant target	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