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Compound Detail

CHEMBL5179045

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CC(=O)c1ccc(NC(=O)CP(=O)([O-])[O-])cc1.[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179045
Phase Preclinical
Structure Type MOL
InChI Key PODWJBBHPWLDMX-UHFFFAOYSA-L
Parent Compound CHEMBL5221636
Active Moiety CHEMBL5221636
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

257.2
MW (Da)
1.01
ALogP
3
HBA
3
HBD
103.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10NNa2O5P
MW 301.15
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase ColH
CHEMBL4630869
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase ColH IC50 = 7000.0 nM 5.16 Inhibition of Clostridium histolyticum CoLH 36154055

Literature References

PubMed DOI Target Context # Activities
36154055 10.1021/acs.jmedchem.2c00785 Collagenase ColH 1

Data from ChEMBL 36 via Core Engine