Compound Detail

CHEMBL1795659

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COc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795659
Phase	Preclinical
Structure Type	MOL
InChI Key	YYHDHLKGXOXHNM-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 9.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	9.14	9.14	0.7	1
HT-29 CHEMBL384	IC50	9.08	9.08	0.8	1
A549 CHEMBL392	IC50	6.68	6.68	210.0	1
SMMC-7721 CHEMBL613831	IC50	6.31	6.31	490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	0.73	nM	9.14	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012
HT-29	IC50	=	0.84	nM	9.08	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
A549	IC50	=	210.0	nM	6.68	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21514012
SMMC-7721	IC50	=	490.0	nM	6.31	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