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Compound Detail

CHEMBL375794

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CC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCCC2)N1C(=O)CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375794
Phase Preclinical
Structure Type MOL
InChI Key ZDSWNXZPDJOCDE-VQTJNVASSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
4.04
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N2O2
MW 370.54
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL2461
 IC50 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.2 nM 8.92 Inhibition of POP in pig brain 16919454
Prolyl endopeptidase IC50 = 1.2 nM 8.92 Inhibition of pig brain POP 20058865

Literature References

PubMed DOI Target Context # Activities
16919454 10.1016/j.bmcl.2006.08.029 No relevant target 2
16919454 10.1016/j.bmcl.2006.08.029 Unchecked 1
20058865 10.1021/jm901104g Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine