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Compound Detail

CHEMBL1173339

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CCC(S)P(=O)(OC(C)C)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173339
Phase Preclinical
Structure Type MOL
InChI Key SGAGKIQXGMCPPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.70
ALogP
4
HBA
1
HBD
35.5
PSA (Ų)
0.57
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 C9H21O3PS
MW 240.31
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.23

Activity Summary

Ki 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL1169593
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 Ki = 2000.0 nM 5.7 Inhibition of Aeromonas hydrophila cphA 20527888

Literature References

PubMed DOI Target Context # Activities
20527888 10.1021/jm100213c Unchecked 2
20527888 10.1021/jm100213c Beta-lactamase L1 2
20527888 10.1021/jm100213c Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine