Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4747630

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)ON(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747630
Phase Preclinical
Structure Type MOL
InChI Key YRTOZWSBIAFONY-ROUUACIJSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
3.39
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22Cl2N2O4S
MW 433.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.94

Activity Summary

IC50 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal peptide peptidase-like 2A
CHEMBL4105833
 IC50 6.46 6.46 350.0 1
Gamma-secretase
CHEMBL2094135
 IC50 5.23 5.23 5900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.335 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal peptide peptidase-like 2A IC50 = 350.0 nM 6.46 Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luc... 31223443
Gamma-secretase IC50 = 5900.0 nM 5.23 Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotrans... 31223443

Literature References

PubMed DOI Target Context # Activities
31223443 10.1021/acsmedchemlett.9b00044 Signal peptide peptidase-like 2A 1
31223443 10.1021/acsmedchemlett.9b00044 Gamma-secretase 1
31223443 10.1021/acsmedchemlett.9b00044 ADMET 1

Data from ChEMBL 36 via Core Engine