Compound Detail

CHEMBL4164319

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4164319
Phase	Preclinical
Structure Type	MOL
InChI Key	SXWUACXTINTDBU-STSKUYGTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

601.9

MW (Da)

8.07

ALogP

HBA

HBD

72.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	5.01	5.01	9800.0	1
A2780 CHEMBL614004	EC50	4.97	4.97	10800.0	1
A-375 CHEMBL613859	EC50	4.86	4.86	13700.0	1
HT-29 CHEMBL384	EC50	4.7	4.7	20200.0	1
NIH3T3 CHEMBL614822	EC50	4.55	4.55	28100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	9800.0	nM	5.01	Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay	29960206
A2780	EC50	=	10800.0	nM	4.97	Cytotoxicity against human A2780 cells after 96 hrs by SRB assay	29960206
A-375	EC50	=	13700.0	nM	4.86	Cytotoxicity against human A375 cells after 96 hrs by SRB assay	29960206
HT-29	EC50	=	20200.0	nM	4.7	Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay	29960206
NIH3T3	EC50	=	28100.0	nM	4.55	Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay	29960206

PubMed	DOI	Target Context	# Activities
29960206	10.1016/j.ejmech.2018.06.051	A-375	1
29960206	10.1016/j.ejmech.2018.06.051	A2780	1
29960206	10.1016/j.ejmech.2018.06.051	HT-29	1
29960206	10.1016/j.ejmech.2018.06.051	MCF7	1
29960206	10.1016/j.ejmech.2018.06.051	NIH3T3	1
29960206	10.1016/j.ejmech.2018.06.051	SW-1736	1

Data from ChEMBL 36 via Core Engine