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Compound Detail

CHEMBL5438002

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

Basic Information

ChEMBL ID CHEMBL5438002
Phase Preclinical
Structure Type MOL
InChI Key XFZQVTZGWAKHFZ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
0.53
ALogP
5
HBA
4
HBD
124.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13O7P
MW 276.18
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.78

Activity Summary

Ki 2 meas. best 4.11
IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.5 4.5 31400.0 1
Unchecked
CHEMBL612545
 Ki 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31400.0 nM 4.5 Inhibition of -ureolysis in live Helicobacter pylori Tx30a (ATCC 51932) in prese... 37290184
Unchecked Ki = 78000.0 nM 4.11 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 4
37290184 10.1016/j.ejmech.2023.115528 No relevant target 1

Data from ChEMBL 36 via Core Engine