Compound Detail

CHEMBL3357746

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Cc1cc(C#CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3357746
Phase	Preclinical
Structure Type	MOL
InChI Key	UYUJFAMVDASJGY-QQRWRABKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.6

MW (Da)

5.99

ALogP

HBA

HBD

37.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.95	4.85	11300.0	2
HT-29 CHEMBL384	IC50	4.57	4.57	26700.0	1
A549 CHEMBL392	IC50	4.55	4.475	28200.0	2
LNCaP CHEMBL612518	IC50	4.42	4.42	38400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	11300.0	nM	4.95	Cytotoxic activity against human MCF7 cells after 48 hrs by MTT assay	25456391
MCF7	IC50	=	17600.0	nM	4.75	Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay	25456391
HT-29	IC50	=	26700.0	nM	4.57	Cytotoxic activity against human HT-29 cells after 48 hrs by MTT assay	25456391
A549	IC50	=	28200.0	nM	4.55	Cytotoxic activity against human A549 cells after 48 hrs by MTT assay	25456391
LNCaP	IC50	=	38400.0	nM	4.42	Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay	25456391
A549	IC50	=	40050.0	nM	4.4	Cytotoxic activity against human A549 cells after 24 hrs by MTT assay	25456391

PubMed	DOI	Target Context	# Activities
25456391	10.1016/j.bmc.2014.10.012	LNCaP	2
25456391	10.1016/j.bmc.2014.10.012	A549	2
25456391	10.1016/j.bmc.2014.10.012	MCF7	2
25456391	10.1016/j.bmc.2014.10.012	HeLa	2
25456391	10.1016/j.bmc.2014.10.012	A-431	2
25456391	10.1016/j.bmc.2014.10.012	HepG2	2
25456391	10.1016/j.bmc.2014.10.012	HT-29	2

Data from ChEMBL 36 via Core Engine