Compound Detail
CHEMBL41102
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Basic Information
| ChEMBL ID | CHEMBL41102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZBOAJFAUCURIC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
2.15
ALogP
6
HBA
2
HBD
123.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.1 | 6.605 | 8.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24.0 | uM hr l-1 | Macaca fascicularis |
| AUC | 27.2 | uM hr l-1 | Macaca fascicularis |
| F | 110.0 | % | Macaca fascicularis |
| F | 85.0 | % | marmosets |
| T1/2 | 8.0 | hr | Cercopithecidae |
| T1/2 | 7.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 8.0 | nM | 8.1 | In vitro inhibition of human Matrix metalloprotease-2. | 11412980 |
| Interstitial collagenase | IC50 | = | 2100.0 | nM | 5.68 | In vitro inhibition of human Matrix metalloprotease-1. | 11412980 |
| 72 kDa type IV collagenase | IC50 | = | 7800.0 | nM | 5.11 | In vitro inhibition of Matrix metalloprotease-2 | 11412979 |
| Stromelysin-1 | IC50 | = | 24000.0 | nM | 4.62 | In vitro inhibition of Matrix metalloprotease-3 | 11412979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412979 | 10.1016/s0960-894x(01)00031-2 | ADMET | 5 |
| 11412980 | 10.1016/s0960-894x(01)00032-4 | Interstitial collagenase | 1 |
| 11412980 | 10.1016/s0960-894x(01)00032-4 | 72 kDa type IV collagenase | 1 |
| 11412980 | 10.1016/s0960-894x(01)00032-4 | ADMET | 1 |
| 11412979 | 10.1016/s0960-894x(01)00031-2 | 72 kDa type IV collagenase | 1 |
| 11412979 | 10.1016/s0960-894x(01)00031-2 | Stromelysin-1 | 1 |
| 11412979 | 10.1016/s0960-894x(01)00031-2 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine