Compound Detail

CHEMBL5412412

Enter ChEMBL ID:

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

CCc1c2c(nc3ccc(OC(=O)OCCSSCCOCCOCCOc4cc(O)c(C(=O)CCc5ccc(O)cc5)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5412412
Phase	Preclinical
Structure Type	MOL
InChI Key	RNRYLPVWVQNJFJ-OWSXVHAJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1079.2

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H58N2O19S2
MW	1079.16

Activity Summary

IC50 3 meas. best 7.37

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.37	7.37	42.3	1
HT-29 CHEMBL384	IC50	6.29	6.29	510.0	1
COLO 205 CHEMBL614561	IC50	6.19	6.19	640.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.3333	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	42.26	nM	7.37	Cytotoxicity against human HCT-116 cells incubated for 48 hrs by SRB assay	37413981
HT-29	IC50	=	510.0	nM	6.29	Cytotoxicity against human HT-29 cells incubated for 48 hrs by SRB assay	37413981
COLO 205	IC50	=	640.0	nM	6.19	Cytotoxicity against human COLO 205 cells incubated for 48 hrs by SRB assay	37413981

Literature References

PubMed	DOI	Target Context	# Activities
37413981	10.1021/acs.jmedchem.3c00476	ADMET	4
37413981	10.1021/acs.jmedchem.3c00476	HCT-116	1
37413981	10.1021/acs.jmedchem.3c00476	HT-29	1
37413981	10.1021/acs.jmedchem.3c00476	COLO 205	1

Data from ChEMBL 36 via Core Engine