Compound Detail
CHEMBL418292
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CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL418292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJOZETKUSDMMAN-OTWHNJEPSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
1.81
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrilysin CHEMBL4073 | IC50 | 8.8 | 8.8 | 1.6 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.74 | 8.74 | 1.8 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.66 | 8.455 | 2.2 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.41 | 8.405 | 3.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrilysin | IC50 | = | 1.6 | nM | 8.8 | In vitro inhibitory activity against human recombinant matrix metalloprotease 7 | 9873712 |
| Matrilysin | IC50 | = | 1.6 | nM | 8.8 | Inhibition of fibroblast matrilysin (MMP-7) | 9873491 |
| Interstitial collagenase | IC50 | = | 1.8 | nM | 8.74 | In vitro inhibitory activity against matrix metalloprotease 1 isolated from the ... | 9873712 |
| Interstitial collagenase | IC50 | = | 1.8 | nM | 8.74 | Inhibition of fibroblast collagenase (MMP-1) | 9873491 |
| 72 kDa type IV collagenase | IC50 | = | 2.2 | nM | 8.66 | Inhibition of fibroblast gelatinase A (MMP-2) | 9873491 |
| Stromelysin-1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of fibroblast stromelysin (MMP-3) | 9873491 |
| Stromelysin-1 | IC50 | = | 4.0 | nM | 8.4 | In vitro inhibitory activity against human recombinant matrix metalloprotease 3 | 9873712 |
| 72 kDa type IV collagenase | IC50 | = | 5.6 | nM | 8.25 | In vitro inhibitory activity against matrix metalloprotease 2 isolated from huma... | 9873712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873712 | 10.1016/s0960-894x(98)00597-6 | Interstitial collagenase | 1 |
| 9873712 | 10.1016/s0960-894x(98)00597-6 | 72 kDa type IV collagenase | 1 |
| 9873712 | 10.1016/s0960-894x(98)00597-6 | Stromelysin-1 | 1 |
| 9873712 | 10.1016/s0960-894x(98)00597-6 | Matrilysin | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Interstitial collagenase | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | 72 kDa type IV collagenase | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Matrilysin | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine