Compound Detail
CHEMBL4524116
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O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@H]2CC[C@@H](C1)O2
Basic Information
| ChEMBL ID | CHEMBL4524116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REZSPXZZCJTZIK-XEMDLRDOSA-N |
6
Targets
8
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.48
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.59 | 9.5667 | 0.3 | 3 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 90.0 | % | Rattus norvegicus |
| F | 86.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 6.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.26 | nM | 9.59 | Inhibition of matrix metalloprotease-2 | 15177439 |
| 72 kDa type IV collagenase | IC50 | = | 0.26 | nM | 9.59 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
| 72 kDa type IV collagenase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
| Neutrophil collagenase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of matrix metalloprotease-8 | 15177439 |
| Collagenase 3 | IC50 | = | 0.5 | nM | 9.3 | Inhibitory activity against matrix metalloprotease-13 (MMP-13) | 15177439 |
| Matrix metalloproteinase-9 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of matrix metalloprotease-9 | 15177439 |
| Stromelysin-1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of matrix metalloprotease-3 | 15177439 |
| Interstitial collagenase | IC50 | = | 150.0 | nM | 6.82 | Inhibitory activity against human matrix metalloprotease-1 (MMP-1) | 15177439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Rattus norvegicus | 6 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Canis familiaris | 4 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Collagenase 3 | 2 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Homo sapiens | 2 |
| 27452283 | 10.1016/j.bmc.2016.07.023 | 72 kDa type IV collagenase | 2 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Interstitial collagenase | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Matrix metalloproteinase (1 and 13) | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Neutrophil collagenase | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | 72 kDa type IV collagenase | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Matrix metalloproteinase-9 | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine