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Compound Detail

CHEMBL4467346

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COC(=O)[C@H]1CCCN1C(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467346
Phase Preclinical
Structure Type MOL
InChI Key HQZPZDYELGWRMK-XFULWGLBSA-N
Parent Compound CHEMBL4595976
Active Moiety CHEMBL4595976
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
1.82
ALogP
7
HBA
1
HBD
106.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClN2O5S2
MW 444.96
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -

Data from ChEMBL 36 via Core Engine