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Compound Detail

CHEMBL5416577

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O=C(O)C(CP(=O)(O)O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416577
Phase Preclinical
Structure Type MOL
InChI Key AHVRXKVVJWQDIY-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.1
MW (Da)
0.44
ALogP
4
HBA
5
HBD
135.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11O7P
MW 262.15
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.81

Activity Summary

Ki 2 meas. best 5.63
IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.12 6.12 750.0 1
Unchecked
CHEMBL612545
 Ki 5.63 5.63 2360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 750.0 nM 6.12 Inhibition of -ureolysis in live Helicobacter pylori Tx30a (ATCC 51932) in prese... 37290184
Unchecked Ki = 2360.0 nM 5.63 Inhibition of Sporosarcina pasteurii CCM 2056 native urease using urea as substr... 37290184

Literature References

PubMed DOI Target Context # Activities
37290184 10.1016/j.ejmech.2023.115528 Unchecked 12
37290184 10.1016/j.ejmech.2023.115528 HEK293 7

Data from ChEMBL 36 via Core Engine