Compound Detail
CHEMBL111798
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C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL111798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAPPTEGQHHRRCP-NJNPRVFISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
4.24
ALogP
4
HBA
4
HBD
111.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrilysin CHEMBL4073 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrilysin | IC50 | = | 0.78 | nM | 9.11 | In vitro inhibitory activity against human recombinant matrix metalloprotease 7 | 9873712 |
| Interstitial collagenase | IC50 | = | 1.2 | nM | 8.92 | In vitro inhibitory activity against matrix metalloprotease 1 isolated from the ... | 9873712 |
| Stromelysin-1 | IC50 | = | 1.2 | nM | 8.92 | In vitro inhibitory activity against human recombinant matrix metalloprotease 3 | 9873712 |
| 72 kDa type IV collagenase | IC50 | = | 1.6 | nM | 8.8 | 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 |
Data from ChEMBL 36 via Core Engine