Compound Detail

CHEMBL4161312

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C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCC(=O)OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)C[C@H]2[C@H](OC(=O)CCOCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)/C=C/C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161312
Phase	Preclinical
Structure Type	MOL
InChI Key	CCSPPCBLXXDARX-SQDDIRBRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1031.1

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H54N4O19S2
MW	1031.08

Activity Summary

IC50 4 meas. best 6.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.92	6.92	120.0	1
HepG2 CHEMBL395	IC50	6.08	6.08	840.0	1
HT-29 CHEMBL384	IC50	5.92	5.92	1200.0	1
L02 CHEMBL4296457	IC50	5.14	5.14	7200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	120.0	nM	6.92	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	28494251
HepG2	IC50	=	840.0	nM	6.08	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	28494251
HT-29	IC50	=	1200.0	nM	5.92	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	28494251
L02	IC50	=	7200.0	nM	5.14	Cytotoxicity against human L02 cells assessed as reduction in cell viability aft...	28494251

Literature References

PubMed	DOI	Target Context	# Activities
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