Compound Detail
CHEMBL127035
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O=C(O)[C@H]1[C@H](CN2NNc3ccsc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL127035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHWAKJKUYYZNCF-NDXORKPFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.1
MW (Da)
5.63
ALogP
6
HBA
3
HBD
81.7
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.67 | 6.67 | 216.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against matrix metalloprotease-2 (MMP2) | 12930146 |
| Matrix metalloproteinase-9 | IC50 | = | 62.0 | nM | 7.21 | Inhibitory activity against matrix metalloprotease-9 (MMP9) | 12930146 |
| Collagenase 3 | IC50 | = | 133.0 | nM | 6.88 | Inhibitory activity against matrix metalloprotease-13 (MMP13) | 12930146 |
| Stromelysin-1 | IC50 | = | 216.0 | nM | 6.67 | Inhibitory activity against matrix metalloprotease-3 (MMP3) | 12930146 |
| Interstitial collagenase | IC50 | = | 4400.0 | nM | 5.36 | Inhibitory activity against matrix metalloprotease-1 (MMP1) | 12930146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930146 | 10.1021/jm0307638 | Interstitial collagenase | 1 |
| 12930146 | 10.1021/jm0307638 | 72 kDa type IV collagenase | 1 |
| 12930146 | 10.1021/jm0307638 | Stromelysin-1 | 1 |
| 12930146 | 10.1021/jm0307638 | Matrix metalloproteinase-9 | 1 |
| 12930146 | 10.1021/jm0307638 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine