Compound Detail
CHEMBL2336337
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Basic Information
| ChEMBL ID | CHEMBL2336337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQDGGVVFYXVOQK-DHZHZOJOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.72
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.5 | 5.5 | 3136.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 7.82 | nM | 8.11 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| 72 kDa type IV collagenase | IC50 | = | 8.32 | nM | 8.08 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Interstitial collagenase | IC50 | = | 3136.72 | nM | 5.5 | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate inc... | 23375794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Unchecked | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | MMP-1/MMP-2 | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Matrix metalloproteinase-9 | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | 72 kDa type IV collagenase | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Interstitial collagenase | 1 |
| 30347330 | 10.1016/j.ejmech.2018.10.025 | Tyrosinase | 1 |
| 30347330 | 10.1016/j.ejmech.2018.10.025 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine