Compound Detail

CHEMBL112769

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL112769
Phase	Preclinical
Structure Type	MOL
InChI Key	NTBOCPXDBAIRSX-NNGVJWLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

2.93

ALogP

HBA

HBD

123.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	9.4	9.4	0.4	1
PC-3 CHEMBL390	IC50	7.82	7.82	15.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.89	6.89	130.0	1
NCI-H460 CHEMBL396	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	0.4	nM	9.4	Cytotoxicity against human A2780 cells overexpressing alpha5beta3 integrin asses...	22959246
PC-3	IC50	=	15.0	nM	7.82	Cytotoxicity against human PC3 cells expressing alpha5beta3 integrin assessed as...	22959246
NON-PROTEIN TARGET	IC50	=	130.0	nM	6.89	Cytotoxicity against human non-small-cell lung carcinoma cell line H460 (NSCLC-H...	11563925
NCI-H460	IC50	=	130.0	nM	6.89	Cytotoxicity against human H460 cells	18434153

PubMed	DOI	Target Context	# Activities
11563925	10.1021/jm0108092	NON-PROTEIN TARGET	1
18434153	10.1016/j.bmcl.2008.04.016	NCI-H460	1
22959246	10.1016/j.bmcl.2012.07.061	PC-3	1
22959246	10.1016/j.bmcl.2012.07.061	A2780	1

Data from ChEMBL 36 via Core Engine