Compound Detail

CHEMBL2347260

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CC1(C)CC[C@]2(C(=O)OCC(=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	CHEMBL2347260
Phase	Preclinical
Structure Type	MOL
InChI Key	UALHZBYBFPAPTK-CICRNZGNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

630.8

MW (Da)

6.16

ALogP

HBA

HBD

147.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.09	5.09	8070.0	1
BGC-823 CHEMBL614526	IC50	5.03	5.03	9360.0	1
A549 CHEMBL392	IC50	4.71	4.71	19300.0	1
MCF7 CHEMBL387	IC50	4.46	4.46	35100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	8070.0	nM	5.09	Cytotoxicity against human PC3 cells by MTT assay	23434227
BGC-823	IC50	=	9360.0	nM	5.03	Cytotoxicity against human BGC823 cells by MTT assay	23434227
A549	IC50	=	19300.0	nM	4.71	Cytotoxicity against human A549 cells by MTT assay	23434227
MCF7	IC50	=	35100.0	nM	4.46	Cytotoxicity against human MCF7 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