Compound Detail

CHEMBL4286239

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CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)CCCC[C@H]3SCC4NC(=O)NC43)CCC[C@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4286239
Phase	Preclinical
Structure Type	MOL
InChI Key	MZKUYDFIACFTOU-PMMBMWRWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.8

MW (Da)

5.66

ALogP

HBA

HBD

70.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	4.94	4.94	11600.0	1
HT-29 CHEMBL384	EC50	4.81	4.81	15500.0	1
NIH3T3 CHEMBL614822	EC50	4.8	4.8	15700.0	1
A2780 CHEMBL614004	EC50	4.73	4.73	18600.0	1
FaDu CHEMBL612250	EC50	4.61	4.61	24500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	11600.0	nM	4.94	Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay	30056282
HT-29	EC50	=	15500.0	nM	4.81	Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay	30056282
NIH3T3	EC50	=	15700.0	nM	4.8	Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay	30056282
A2780	EC50	=	18600.0	nM	4.73	Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay	30056282
FaDu	EC50	=	24500.0	nM	4.61	Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay	30056282

PubMed	DOI	Target Context	# Activities
30056282	10.1016/j.ejmech.2018.07.051	NIH3T3	1
30056282	10.1016/j.ejmech.2018.07.051	HT-29	1
30056282	10.1016/j.ejmech.2018.07.051	FaDu	1
30056282	10.1016/j.ejmech.2018.07.051	A2780	1
30056282	10.1016/j.ejmech.2018.07.051	SW-1736	1
30056282	10.1016/j.ejmech.2018.07.051	MCF7	1

Data from ChEMBL 36 via Core Engine