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Compound Detail

CHEMBL4762370

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CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762370
Phase Preclinical
Structure Type MOL
InChI Key YZSHYKDKXBISOU-OALUTQOASA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
3.70
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.67
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 C19H24Cl2N2O3S
MW 431.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal peptide peptidase-like 2A
CHEMBL4105833
 IC50 6.7 6.7 200.0 1
Gamma-secretase
CHEMBL2094135
 IC50 5.32 5.32 4800.0 1
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.154 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 = 200.0 nM 6.7 Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luc... 31223443
Gamma-secretase IC50 = 4800.0 nM 5.32 Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotrans... 31223443
Unchecked IC50 = 8100.0 nM 5.09 Inhibition of SPP in human U2OS cells cotransfected with EGFP-labeled EnvSigSeq-... 31223443

Literature References

PubMed DOI Target Context # Activities
31223443 10.1021/acsmedchemlett.9b00044 No relevant target 2
31223443 10.1021/acsmedchemlett.9b00044 Beta-secretase 1 1
31223443 10.1021/acsmedchemlett.9b00044 Beta-secretase 2 1
31223443 10.1021/acsmedchemlett.9b00044 Cathepsin D 1
31223443 10.1021/acsmedchemlett.9b00044 Cathepsin E 1
31223443 10.1021/acsmedchemlett.9b00044 Renin 1
31223443 10.1021/acsmedchemlett.9b00044 Signal peptide peptidase-like 2A 1
31223443 10.1021/acsmedchemlett.9b00044 Gamma-secretase 1
31223443 10.1021/acsmedchemlett.9b00044 Unchecked 1
31223443 10.1021/acsmedchemlett.9b00044 ADMET 1

Data from ChEMBL 36 via Core Engine