Compound Detail
CHEMBL43411
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CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL43411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIHFBHZWJNGWRC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.4
MW (Da)
3.18
ALogP
6
HBA
2
HBD
108.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 20.0 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 6.0 | nM | 8.22 | In vitro inhibition of human Matrix metalloprotease-2. | 11412980 |
| Interstitial collagenase | IC50 | = | 8600.0 | nM | 5.07 | In vitro inhibition of human Matrix metalloprotease-1. | 11412980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine