Compound Detail
CHEMBL41943
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CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL41943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIHFBHZWJNGWRC-MRXNPFEDSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
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 6 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.75 | 6.75 | 180.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.92 | 5.92 | 1200.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.51 | 5.51 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 180.0 | nM | 6.75 | In vitro inhibition of human Matrix metalloprotease-2. | 11412980 |
| 72 kDa type IV collagenase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of MMP-2 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of matrix metalloprotease-9 | 11412980 |
| Matrix metalloproteinase-9 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of MMP-9 (unknown origin) | 35969157 |
| Stromelysin-1 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of Matrix metalloprotease-3 | 11412980 |
| Stromelysin-1 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of MMP-3 (unknown origin) | 35969157 |
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 | Stromelysin-1 | 1 |
| 11412980 | 10.1016/s0960-894x(01)00032-4 | Matrilysin | 1 |
| 11412980 | 10.1016/s0960-894x(01)00032-4 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrilysin | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine