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Compound Detail

CHEMBL5183641

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COc1cc(C(=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183641
Phase Preclinical
Structure Type MOL
InChI Key ZWTNESRLLFPTOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
2.76
ALogP
7
HBA
1
HBD
95.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O7
MW 356.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.32

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 11300.0 nM 4.95 Inhibition of jack bean urease 35305460

Literature References

PubMed DOI Target Context # Activities
35305460 10.1016/j.ejmech.2022.114273 Urease 1

Data from ChEMBL 36 via Core Engine