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Compound Detail

CHEMBL5423597

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

Basic Information

ChEMBL ID CHEMBL5423597
Phase Preclinical
Structure Type MOL
InChI Key ALOLTPJPBRYBDN-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.3
MW (Da)
1.82
ALogP
7
HBA
7
HBD
192.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19O10P
MW 426.31
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.43

Activity Summary

Ki 2 meas. best 5.17
IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.17 4.985 6800.0 2
Unchecked
CHEMBL612545
 IC50 4.88 4.88 13100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6800.0 nM 5.17 Inhibition of Sporosarcina pasteurii CCM 2056 native urease using urea as substr... 37290184
Unchecked IC50 = 13100.0 nM 4.88 Inhibition of -ureolysis in live Helicobacter pylori Tx30a (ATCC 51932) in prese... 37290184
Unchecked Ki = 16000.0 nM 4.8 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

Data from ChEMBL 36 via Core Engine