Compound Detail
CHEMBL321180
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CC(C)C[C@@H](C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C)[C@H](O)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL321180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVHQLFLTQMCYLJ-MDASCCDHSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
2.41
ALogP
5
HBA
5
HBD
131.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | Primates |
| T1/2 | 12.0 | hr | Primates |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 0.26 | nM | 9.59 | In vitro inhibitory activity against matrix metalloprotease 1 isolated from the ... | 9873712 |
| Matrilysin | IC50 | = | 0.3 | nM | 9.52 | In vitro inhibitory activity against human recombinant matrix metalloprotease 7 | 9873712 |
| 72 kDa type IV collagenase | IC50 | = | 0.38 | nM | 9.42 | In vitro inhibitory activity against matrix metalloprotease 2 isolated from huma... | 9873712 |
| Stromelysin-1 | IC50 | = | 1.2 | nM | 8.92 | In vitro inhibitory activity against human recombinant matrix metalloprotease 3 | 9873712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873712 | 10.1016/s0960-894x(98)00597-6 | ADMET | 2 |
| 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