Compound Detail
CHEMBL422821
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Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4nccs4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL422821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOHYDRPBWMKVTC-ZEQRLZLVSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
4.30
ALogP
9
HBA
3
HBD
143.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.12
IC50 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.12 | 6.12 | 768.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.81 | 5.81 | 1537.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 3.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 450.0 | nM | 6.35 | In vitro inhibition of TNF-alpha production was determined by using LPS-stimulat... | 14643313 |
| Matrix metalloproteinase-9 | Ki | = | 768.0 | nM | 6.12 | Inhibitory activity against matrix metalloprotease-9 (MMP-9) | 14643313 |
| 72 kDa type IV collagenase | Ki | = | 1537.0 | nM | 5.81 | Inhibitory activity against matrix metalloprotease-2 (MMP-2) | 14643313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Homo sapiens | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Interstitial collagenase | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | 72 kDa type IV collagenase | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Matrix metalloproteinase-9 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Caco-2 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | No relevant target | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine