Compound Detail

CHEMBL302536

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COc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL302536
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKJWSGPAWIGGIX-RTWAWAEBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.1

MW (Da)

6.18

ALogP

HBA

HBD

91.7

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 10.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UV4 CHEMBL612800	IC50	10.64	10.64	0.0	1
SK-OV-3 CHEMBL614925	IC50	10.49	10.49	0.0	1
CHO-AA8 CHEMBL614555	IC50	10.27	10.27	0.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UV4	IC50	=	0.023	nM	10.64	In vitro cellular toxicity against chinese hamster UV4 cell line after 4 hr of c...	12747786
SK-OV-3	IC50	=	0.032	nM	10.49	In vitro cellular toxicity against human ovarian carcinoma SKOV3 cell line after...	12747786
CHO-AA8	IC50	=	0.054	nM	10.27	In vitro cellular toxicity against chinese hamster AA8 cell line after 4 hr of c...	12747786

PubMed	DOI	Target Context	# Activities
12747786	10.1021/jm020526p	Mus musculus	3
12747786	10.1021/jm020526p	SK-OV-3	2
12747786	10.1021/jm020526p	Unchecked	2
12747786	10.1021/jm020526p	CHO-AA8	1
12747786	10.1021/jm020526p	UV4	1
12747786	10.1021/jm020526p	EMT6	1
12747786	10.1021/jm020526p	Panel (Carcinoma cell lines)	1
12747786	10.1021/jm020526p	Nucleic Acid	1
12747786	10.1021/jm020526p	COLO 205	1
12747786	10.1021/jm020526p	HT-29	1
12747786	10.1021/jm020526p	WiDr	1
12747786	10.1021/jm020526p	SiHa	1

Data from ChEMBL 36 via Core Engine