Compound Detail

CHEMBL4171177

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4171177
Phase	Preclinical
Structure Type	MOL
InChI Key	RPVBGLAMCBYWAN-CVTBAMPXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

580.9

MW (Da)

7.40

ALogP

HBA

HBD

58.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	5.79	5.79	1610.0	1
NIH3T3 CHEMBL614822	EC50	5.74	5.74	1810.0	1
HT-29 CHEMBL384	EC50	5.73	5.73	1880.0	1
A-375 CHEMBL613859	EC50	5.71	5.71	1950.0	1
A2780 CHEMBL614004	EC50	5.66	5.66	2210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	1610.0	nM	5.79	Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay	29960206
NIH3T3	EC50	=	1810.0	nM	5.74	Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay	29960206
HT-29	EC50	=	1880.0	nM	5.73	Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay	29960206
A-375	EC50	=	1950.0	nM	5.71	Cytotoxicity against human A375 cells after 96 hrs by SRB assay	29960206
A2780	EC50	=	2210.0	nM	5.66	Cytotoxicity against human A2780 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