Compound Detail
CHEMBL432990
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O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1
Basic Information
| ChEMBL ID | CHEMBL432990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMVSNTFENGJBJY-XFAFFCHDSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
673.7
MW (Da)
2.06
ALogP
8
HBA
5
HBD
175.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.64 | nM | 9.19 | Inhibition of matrix metalloprotease-2 | 11585440 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 6.3 | nM | 8.2 | Inhibition of porcine TNF-alpha converting enzyme(pTACE). | 11585440 |
| Matrix metalloproteinase-9 | Ki | = | 21.0 | nM | 7.68 | Inhibition of human matrix metalloprotease-9 | 11585440 |
| Homo sapiens | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of TNF-alpha release in LPS-stimulated human whole blood assay(WBA) | 11585440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585440 | 10.1021/jm0155502 | Homo sapiens | 2 |
| 11585440 | 10.1021/jm0155502 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11585440 | 10.1021/jm0155502 | Interstitial collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | 72 kDa type IV collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine