Compound Detail

CHEMBL315575

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C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCN(C)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL315575
Phase	Preclinical
Structure Type	MOL
InChI Key	YWEXMRIVUUPEPC-AHUKYWOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.0

MW (Da)

2.27

ALogP

HBA

HBD

124.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL3014	IC50	7.89	7.89	13.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.33	6.075	470.0	2
3Y1 cell line CHEMBL614741	IC50	6.0	6.0	1000.0	1
NRK CHEMBL613518	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	13.0	nM	7.89	Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 ...	12773056
NON-PROTEIN TARGET	IC50	=	470.0	nM	6.33	Concentration to inhibit growth of v-src-transformed cells (SR-3Y1 cells) after ...	12773056
3Y1 cell line	IC50	=	1000.0	nM	6.0	Concentration to inhibit growth of normal rat fibroblast cells (3Y1-B cells) aft...	12773056
NRK	IC50	=	1200.0	nM	5.92	Concentration to inhibit growth of normal rat kidney epithelial cells (NRK cells...	12773056
NON-PROTEIN TARGET	IC50	=	1500.0	nM	5.82	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