Compound Detail
CHEMBL92899
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Basic Information
| ChEMBL ID | CHEMBL92899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHBGOKVZFAQJAD-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
2.23
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.7 | 8.2075 | 0.2 | 4 |
| Collagenase 3 CHEMBL280 | IC50 | 8.89 | 8.055 | 1.3 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.52 | 6.46 | 300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.2 | nM | 9.7 | Inhibitory activity against human Matrix metalloprotease-2 | 11591510 |
| Collagenase 3 | IC50 | = | 1.3 | nM | 8.89 | Inhibitory activity against human Matrix metalloprotease-13 | 11591510 |
| 72 kDa type IV collagenase | IC50 | = | 19.3 | nM | 7.71 | Inhibitory activity against human Matrix metalloprotease-2 | 11591510 |
| 72 kDa type IV collagenase | IC50 | = | 19.3 | nM | 7.71 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
| 72 kDa type IV collagenase | IC50 | = | 19.32 | nM | 7.71 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
| Collagenase 3 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against human Matrix metalloprotease-13 | 11591510 |
| Interstitial collagenase | IC50 | = | 300.0 | nM | 6.52 | Inhibitory activity against human Matrix metalloprotease-1 | 11591510 |
| Interstitial collagenase | IC50 | = | 400.0 | nM | 6.4 | Inhibitory activity against human Matrix metalloprotease-1 | 11591510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Collagenase 3 | 3 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | 72 kDa type IV collagenase | 3 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Interstitial collagenase | 3 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Matrix metalloproteinase (1 and 13) | 3 |
| 27452283 | 10.1016/j.bmc.2016.07.023 | 72 kDa type IV collagenase | 2 |
Data from ChEMBL 36 via Core Engine