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Compound Detail

CHEMBL5400088

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O=C(O)C(C[PH](=O)O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400088
Phase Preclinical
Structure Type MOL
InChI Key BAIRGZMARLGMSF-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

246.2
MW (Da)
0.73
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11O6P
MW 246.16
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.70

Activity Summary

Ki 2 meas. best 4.23
IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.98 4.98 10500.0 1
Unchecked
CHEMBL612545
 Ki 4.23 4.165 58800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10500.0 nM 4.98 Inhibition of -ureolysis in live Helicobacter pylori Tx30a (ATCC 51932) in prese... 37290184
Unchecked Ki = 58800.0 nM 4.23 Inhibition of Sporosarcina pasteurii CCM 2056 native urease using urea as substr... 37290184
Unchecked Ki = 79300.0 nM 4.1 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 5

Data from ChEMBL 36 via Core Engine