Compound Detail
CHEMBL409536
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Basic Information
| ChEMBL ID | CHEMBL409536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLBINCOCFGQAJM-UHFFFAOYSA-N |
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
2.93
ALogP
7
HBA
0
HBD
69.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.64 | 7.5017 | 23.0 | 6 |
| Collagenase 3 CHEMBL280 | Ki | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human MMP13 catalytic domain | 18251495 |
| Collagenase 3 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant MMP13 catalytic domain | 17623656 |
| Collagenase 3 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of MMP13 | 18790648 |
| Collagenase 3 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of MMP13 (unknown origin) | 25265401 |
| Collagenase 3 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asp270 residue... | 38278079 |
| Collagenase 3 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human recombinant full length MMP13-mediated type 2 collagen cleav... | 17623656 |
| Collagenase 3 | Ki | = | 64.0 | nM | 7.19 | Inhibition of human recombinant full length MMP13 by steady state kinetic assay | 17623656 |
Literature References
Data from ChEMBL 36 via Core Engine