Compound Detail

CHEMBL1795661

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COc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795661
Phase	Preclinical
Structure Type	MOL
InChI Key	SRTKIMVZURWVPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

4.38

ALogP

HBA

HBD

106.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.72	6.72	190.0	1
NCI-H460 CHEMBL396	IC50	6.55	6.55	280.0	1
A549 CHEMBL392	IC50	5.8	5.8	1580.0	1
SMMC-7721 CHEMBL613831	IC50	5.58	5.58	2640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	190.0	nM	6.72	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
NCI-H460	IC50	=	280.0	nM	6.55	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012
A549	IC50	=	1580.0	nM	5.8	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21514012
SMMC-7721	IC50	=	2640.0	nM	5.58	Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay	21514012

PubMed	DOI	Target Context	# Activities
21514012	10.1016/j.ejmech.2011.03.055	A549	1
21514012	10.1016/j.ejmech.2011.03.055	NCI-H460	1
21514012	10.1016/j.ejmech.2011.03.055	HT-29	1
21514012	10.1016/j.ejmech.2011.03.055	SMMC-7721	1

Data from ChEMBL 36 via Core Engine