Compound Detail

CHEMBL5270741

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CC(=O)N[C@H]1CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5270741
Phase	Preclinical
Structure Type	MOL
InChI Key	FCQURLRBDRLQPO-IUVFILBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

766.9

MW (Da)

-2.81

ALogP

HBA

HBD

316.9

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	7.0	7.0	100.0	1
HT-1080 CHEMBL614580	IC50	7.0	7.0	100.0	1
HBL-100 CHEMBL614811	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	100.0	nM	7.0	Inhibition of cell adhesion in human HT-1080 cells	34303870
A-375	IC50	=	100.0	nM	7.0	Inhibition of cell adhesion in human A-375 cells	34303870
HBL-100	IC50	=	100.0	nM	7.0	Inhibition of cell adhesion in human HBL-100 cells	34303870

PubMed	DOI	Target Context	# Activities
34303870	10.1016/j.ejmech.2021.113712	HT-1080	1
34303870	10.1016/j.ejmech.2021.113712	A-375	1
34303870	10.1016/j.ejmech.2021.113712	HBL-100	1

Data from ChEMBL 36 via Core Engine