Compound Detail
CHEMBL90211
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Basic Information
| ChEMBL ID | CHEMBL90211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYMQHQXCXLDREF-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.13
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.89 | 8.89 | 1.3 | 3 |
| Collagenase 3 CHEMBL280 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1482.36 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | Inhibitory activity against human Matrix metalloprotease-2 | 11591510 |
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
| Collagenase 3 | IC50 | = | 1.6 | nM | 8.8 | Inhibitory activity against human Matrix metalloprotease-13 | 11591510 |
| Interstitial collagenase | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against human Matrix metalloprotease-1 | 11591510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27452283 | 10.1016/j.bmc.2016.07.023 | 72 kDa type IV collagenase | 2 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Collagenase 3 | 1 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | 72 kDa type IV collagenase | 1 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Interstitial collagenase | 1 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Matrix metalloproteinase (1 and 13) | 1 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine