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Compound Detail

CHEMBL12095

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CC1(C)CC1C(=O)N/C(=C\CCCCC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12095
Phase Preclinical
Structure Type MOL
InChI Key CUFUWAFSUDBWIP-POHAHGRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
1.76
ALogP
3
HBA
3
HBD
103.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21NO5
MW 283.32
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.95

Activity Summary

Ki 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidase 1
CHEMBL2626
 Ki 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidase 1 Ki = 58.0 nM 7.24 Inhibitory activity against beta-lactamase renal dipeptidase 3495664

Literature References

PubMed DOI Target Context # Activities
3495664 10.1021/jm00389a018 Dipeptidase 1 1

Data from ChEMBL 36 via Core Engine