Compound Detail

CHEMBL4160995

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C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCCC(=O)OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)C[C@H]2[C@H](O)/C=C/C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4160995
Phase	Preclinical
Structure Type	MOL
InChI Key	OAGLGFAGNSPQPR-WLRFHOTOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.7

MW (Da)

2.76

ALogP

HBA

HBD

195.5

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	7.23	7.23	59.0	1
HT-29 CHEMBL384	IC50	6.75	6.75	180.0	1
HepG2 CHEMBL395	IC50	6.09	6.09	820.0	1
L02 CHEMBL4296457	IC50	5.29	5.29	5100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	59.0	nM	7.23	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	28494251
HT-29	IC50	=	180.0	nM	6.75	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	28494251
HepG2	IC50	=	820.0	nM	6.09	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	28494251
L02	IC50	=	5100.0	nM	5.29	Cytotoxicity against human L02 cells assessed as reduction in cell viability aft...	28494251

PubMed	DOI	Target Context	# Activities
28494251	10.1016/j.ejmech.2017.05.018	ADMET	2
28494251	10.1016/j.ejmech.2017.05.018	PC-3	1
28494251	10.1016/j.ejmech.2017.05.018	HT-29	1
28494251	10.1016/j.ejmech.2017.05.018	HepG2	1
28494251	10.1016/j.ejmech.2017.05.018	L02	1
28494251	10.1016/j.ejmech.2017.05.018	Unchecked	1

Data from ChEMBL 36 via Core Engine