Compound Detail
CHEMBL327472
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CN(C)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
Basic Information
| ChEMBL ID | CHEMBL327472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTQWWGKTAVZDQB-NOZRDPDXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.1
MW (Da)
4.09
ALogP
5
HBA
4
HBD
110.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.65 | 7.65 | 22.2 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.05 | nM | 10.3 | Inhibition of the gelatinase-A enzyme. | - |
| Stromelysin-1 | Ki | = | 22.2 | nM | 7.65 | Inhibition of the stromelysin enzyme. | - |
| Interstitial collagenase | Ki | = | 1050.0 | nM | 5.98 | Inhibition of the collagenase enzyme. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80587-4 | 72 kDa type IV collagenase | 1 |
| - | 10.1016/S0960-894X(01)80587-4 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(01)80587-4 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine