Compound Detail

CHEMBL2347258

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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)CN6CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2347258
Phase	Preclinical
Structure Type	MOL
InChI Key	FXLALHXTQMVHBG-IGXJBCQUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.9

MW (Da)

7.88

ALogP

HBA

HBD

66.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.07	5.07	8530.0	1
MCF7 CHEMBL387	IC50	4.89	4.89	12900.0	1
PC-3 CHEMBL390	IC50	4.55	4.55	28300.0	1
BGC-823 CHEMBL614526	IC50	4.06	4.06	87200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	8530.0	nM	5.07	Cytotoxicity against human A549 cells by MTT assay	23434227
MCF7	IC50	=	12900.0	nM	4.89	Cytotoxicity against human MCF7 cells by MTT assay	23434227
PC-3	IC50	=	28300.0	nM	4.55	Cytotoxicity against human PC3 cells by MTT assay	23434227
BGC-823	IC50	=	87200.0	nM	4.06	Cytotoxicity against human BGC823 cells by MTT assay	23434227

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

Data from ChEMBL 36 via Core Engine