Compound Detail

CHEMBL82750

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C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCOCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL82750
Phase	Preclinical
Structure Type	MOL
InChI Key	HJXCSSUBXYHPAQ-QZAHRVFXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.9

MW (Da)

2.35

ALogP

HBA

HBD

130.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.89	6.68	130.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL3014	IC50	6.85	6.85	140.0	1
3Y1 cell line CHEMBL614741	IC50	6.51	6.51	310.0	1
NRK CHEMBL613518	IC50	6.47	6.47	340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	130.0	nM	6.89	Concentration to inhibit growth of v-src-transformed cells (SR-3Y1 cells) after ...	12773056
Proto-oncogene tyrosine-protein kinase Src	IC50	=	140.0	nM	6.85	Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 ...	12773056
3Y1 cell line	IC50	=	310.0	nM	6.51	Concentration to inhibit growth of normal rat fibroblast cells (3Y1-B cells) aft...	12773056
NRK	IC50	=	340.0	nM	6.47	Concentration to inhibit growth of normal rat kidney epithelial cells (NRK cells...	12773056
NON-PROTEIN TARGET	IC50	=	340.0	nM	6.47	Concentration to inhibit growth of normal rat K-ras-transformed cells (KNRK 5.2 ...	12773056

PubMed	DOI	Target Context	# Activities
12773056	10.1021/jm030110r	NON-PROTEIN TARGET	2
12773056	10.1021/jm030110r	3Y1 cell line	1
12773056	10.1021/jm030110r	NRK	1
12773056	10.1021/jm030110r	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine