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Compound Detail

CHEMBL500409

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C[C@H](CS)C(=O)N1[C@@H](SCc2ccc(C(C)(C)C)cc2)CC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500409
Phase Preclinical
Structure Type MOL
InChI Key YPYMWLSMAWHLNN-COXVUDFISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
4.18
ALogP
4
HBA
2
HBD
57.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29NO3S2
MW 395.59
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene A-4 hydrolase
CHEMBL5786
 IC50 7.51 7.51 31.0 1
Angiotensin-converting enzyme
CHEMBL1808
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene A-4 hydrolase IC50 = 31.0 nM 7.51 Inhibition of guinea pig lung leukotriene A4 hydrolase 18674901
Angiotensin-converting enzyme IC50 = 410.0 nM 6.39 Inhibition of ACE 18674901

Literature References

PubMed DOI Target Context # Activities
18674901 10.1016/j.bmcl.2008.07.043 Leukotriene A-4 hydrolase 1
18674901 10.1016/j.bmcl.2008.07.043 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine