Compound Detail

CHEMBL5430991

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CCc1c2c(nc3ccc(OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCN5C(=O)CC(SCCOCCOCCOc6cc(O)c(C(=O)CCc7ccc(O)cc7)c(O)c6)C5=O)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5430991
Phase	Preclinical
Structure Type	MOL
InChI Key	QXAMZNOQHCQNLY-USSFQMIRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1355.5

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C70H82N8O18S
MW	1355.53

Activity Summary

IC50 2 meas. best 5.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
COLO 205 CHEMBL614561	IC50	5.34	5.34	4590.0	1
HCT-116 CHEMBL394	IC50	5.13	5.13	7430.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	36.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
COLO 205	IC50	=	4590.0	nM	5.34	Cytotoxicity against human COLO 205 cells incubated for 48 hrs by SRB assay	37413981
HCT-116	IC50	=	7430.0	nM	5.13	Cytotoxicity against human HCT-116 cells incubated for 48 hrs by SRB assay	37413981

Literature References

PubMed	DOI	Target Context	# Activities
37413981	10.1021/acs.jmedchem.3c00476	ADMET	15
37413981	10.1021/acs.jmedchem.3c00476	Unchecked	2
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