Compound Detail
CHEMBL430524
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C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ncco1
Basic Information
| ChEMBL ID | CHEMBL430524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZTWELLPCHJZLB-OTWHNJEPSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
2.94
ALogP
6
HBA
3
HBD
121.5
PSA (Ų)
0.21
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 8.74 | 8.74 | 1.8 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.57 | 8.57 | 2.7 | 2 |
| Matrilysin CHEMBL4073 | IC50 | 8.38 | 8.38 | 4.2 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.14 | 8.14 | 7.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 1.8 | nM | 8.74 | In vitro inhibitory activity against human recombinant matrix metalloprotease 3 | 9873712 |
| Stromelysin-1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of MMP3 | 18053726 |
| Interstitial collagenase | IC50 | = | 2.7 | nM | 8.57 | In vitro inhibitory activity against matrix metalloprotease 1 isolated from the ... | 9873712 |
| Interstitial collagenase | IC50 | = | 2.7 | nM | 8.57 | Inhibition of MMP1 | 18053726 |
| Matrilysin | IC50 | = | 4.2 | nM | 8.38 | In vitro inhibitory activity against human recombinant matrix metalloprotease 7 | 9873712 |
| Matrilysin | IC50 | = | 4.2 | nM | 8.38 | Inhibition of MMP7 | 18053726 |
| 72 kDa type IV collagenase | IC50 | = | 7.2 | nM | 8.14 | In vitro inhibitory activity against matrix metalloprotease 2 isolated from huma... | 9873712 |
| 72 kDa type IV collagenase | IC50 | = | 7.2 | nM | 8.14 | Inhibition of MMP2 | 18053726 |
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 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Interstitial collagenase | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | 72 kDa type IV collagenase | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Stromelysin-1 | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine