Compound Detail
CHEMBL400163
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CCOc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL400163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IROSASOHPXXTQE-LEOXJPRUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
1.84
ALogP
6
HBA
7
HBD
178.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.21 | 8.21 | 6.1 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.66 | 6.66 | 218.8 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 6.1 | nM | 8.21 | Inhibitory activity against human gelatinase-A (MMP-2) | - |
| Stromelysin-1 | Ki | = | 220.0 | nM | 6.66 | Inhibitory activity against human stromelysin-3 (MMP-3) | - |
| Stromelysin-1 | Ki | = | 218.78 | nM | 6.66 | Inhibition of MMP3 | 17275314 |
| Interstitial collagenase | Ki | = | 2300.0 | nM | 5.64 | Inhibitory activity against human collagenase (MMP-1) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00425-S | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(95)00425-S | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00425-S | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine