Compound Detail

CHEMBL2347261

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCN6CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2347261
Phase	Preclinical
Structure Type	MOL
InChI Key	NNCLXTPCKMVLBQ-RRLKWQEHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

581.9

MW (Da)

8.27

ALogP

HBA

HBD

66.8

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.7	5.7	1980.0	1
PC-3 CHEMBL390	IC50	5.26	5.26	5450.0	1
A549 CHEMBL392	IC50	5.21	5.21	6120.0	1
BGC-823 CHEMBL614526	IC50	4.57	4.57	27200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1980.0	nM	5.7	Cytotoxicity against human MCF7 cells by MTT assay	23434227
PC-3	IC50	=	5450.0	nM	5.26	Cytotoxicity against human PC3 cells by MTT assay	23434227
A549	IC50	=	6120.0	nM	5.21	Cytotoxicity against human A549 cells by MTT assay	23434227
BGC-823	IC50	=	27200.0	nM	4.57	Cytotoxicity against human BGC823 cells by MTT assay	23434227

PubMed	DOI	Target Context	# Activities
23434227	10.1016/j.bmcl.2013.01.129	MCF7	2
28802120	10.1016/j.ejmech.2017.08.012	Cholesteryl ester transfer protein	2
23434227	10.1016/j.bmcl.2013.01.129	BGC-823	1
23434227	10.1016/j.bmcl.2013.01.129	A549	1
23434227	10.1016/j.bmcl.2013.01.129	PC-3	1

Data from ChEMBL 36 via Core Engine