Compound Detail

CHEMBL2347265

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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)C[C@H](O)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2347265
Phase	Preclinical
Structure Type	MOL
InChI Key	CUIIVXWVQVPPSY-KZCWWFSUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

572.8

MW (Da)

6.62

ALogP

HBA

HBD

121.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.41	6.41	390.0	1
A549 CHEMBL392	IC50	6.15	6.15	710.0	1
BGC-823 CHEMBL614526	IC50	5.38	5.38	4180.0	1
MCF7 CHEMBL387	IC50	4.79	4.79	16200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	390.0	nM	6.41	Cytotoxicity against human PC3 cells by MTT assay	23434227
A549	IC50	=	710.0	nM	6.15	Cytotoxicity against human A549 cells by MTT assay	23434227
BGC-823	IC50	=	4180.0	nM	5.38	Cytotoxicity against human BGC823 cells by MTT assay	23434227
MCF7	IC50	=	16200.0	nM	4.79	Cytotoxicity against human MCF7 cells by MTT assay	23434227

PubMed	DOI	Target Context	# Activities
23434227	10.1016/j.bmcl.2013.01.129	PC-3	3
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	MCF7	1
23434227	10.1016/j.bmcl.2013.01.129	A549	1

Data from ChEMBL 36 via Core Engine