Compound Detail

CHEMBL84714

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COC(=O)CNC(=O)CO/N=C1\C=C\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL84714
Phase	Preclinical
Structure Type	MOL
InChI Key	BIAHWOQIACKPDN-RBBUMYCGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.9

MW (Da)

1.78

ALogP

HBA

HBD

156.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.62	6.43	240.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL3014	IC50	6.44	6.44	360.0	1
NRK CHEMBL613518	IC50	6.16	6.16	700.0	1
3Y1 cell line CHEMBL614741	IC50	6.1	6.1	790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	240.0	nM	6.62	Concentration to inhibit growth of v-src-transformed cells (SR-3Y1 cells) after ...	12773056
Proto-oncogene tyrosine-protein kinase Src	IC50	=	360.0	nM	6.44	Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 ...	12773056
NON-PROTEIN TARGET	IC50	=	570.0	nM	6.24	Concentration to inhibit growth of normal rat K-ras-transformed cells (KNRK 5.2 ...	12773056
NRK	IC50	=	700.0	nM	6.16	Concentration to inhibit growth of normal rat kidney epithelial cells (NRK cells...	12773056
3Y1 cell line	IC50	=	790.0	nM	6.1	Concentration to inhibit growth of normal rat fibroblast cells (3Y1-B cells) aft...	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