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Compound Detail

CHEMBL11747

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CC1(C)CC1C(=O)N/C(=C\CCCCSc1ncccc1C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11747
Phase Preclinical
Structure Type MOL
InChI Key KXBBJEGOAWKPNB-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.17
ALogP
5
HBA
3
HBD
116.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O5S
MW 392.48
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.14

Activity Summary

Ki 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidase 1
CHEMBL2626
 Ki 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidase 1 Ki = 40.0 nM 7.4 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