Compound Detail

CHEMBL2347263

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2347263
Phase	Preclinical
Structure Type	MOL
InChI Key	OCHXWRLTOJHBLR-ROMYBQOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.0

MW (Da)

6.73

ALogP

HBA

HBD

126.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.08	6.08	830.0	1
A549 CHEMBL392	IC50	5.88	5.88	1310.0	1
MCF7 CHEMBL387	IC50	5.29	5.29	5190.0	1
BGC-823 CHEMBL614526	IC50	5.13	5.13	7320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	830.0	nM	6.08	Cytotoxicity against human PC3 cells by MTT assay	23434227
A549	IC50	=	1310.0	nM	5.88	Cytotoxicity against human A549 cells by MTT assay	23434227
MCF7	IC50	=	5190.0	nM	5.29	Cytotoxicity against human MCF7 cells by MTT assay	23434227
BGC-823	IC50	=	7320.0	nM	5.13	Cytotoxicity against human BGC823 cells by MTT assay	23434227

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