Compound Detail

CHEMBL176181

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COCCOc1cc(/C=C\c2ccc3ccccc3c2)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL176181
Phase	Preclinical
Structure Type	MOL
InChI Key	UXUFVXFITSTOBW-FPLPWBNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.4

MW (Da)

5.04

ALogP

HBA

HBD

27.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.52	5.52	2990.0	1
P388 CHEMBL389	IC50	5.52	5.52	2990.0	1
A549 CHEMBL392	IC50	5.52	5.52	2990.0	1
HCT-116 CHEMBL394	IC50	5.52	5.52	2990.0	1
SK-MEL-28 CHEMBL614919	IC50	5.52	5.52	2990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	2990.0	nM	5.52	Inhibitory concentration value against murine P-388 tumor cell line	15658869
A549	IC50	=	2990.0	nM	5.52	Inhibitory concentration value against human A-549 tumor cell line	15658869
HT-29	IC50	=	2990.0	nM	5.52	Inhibitory concentration value against human colon adenocarcinoma HT-29 tumor ce...	15658869
SK-MEL-28	IC50	=	2990.0	nM	5.52	Inhibitory concentration value against human MEL-28 tumor cell line	15658869
HCT-116	IC50	=	2990.0	nM	5.52	Inhibitory concentration value against human colon carcinoma H-116 tumor cell li...	15658869

PubMed	DOI	Target Context	# Activities
15658869	10.1021/jm0310737	P388	1
15658869	10.1021/jm0310737	A549	1
15658869	10.1021/jm0310737	HT-29	1
15658869	10.1021/jm0310737	SK-MEL-28	1
15658869	10.1021/jm0310737	HCT-116	1

Data from ChEMBL 36 via Core Engine