Compound Detail
CHEMBL67291
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Basic Information
| ChEMBL ID | CHEMBL67291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBDQTGJGXFAHIQ-VQHVLOKHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.43
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.49 | 5.49 | 3246.6 | 1 |
| B16 CHEMBL381 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 7.25 | nM | 8.14 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| 72 kDa type IV collagenase | IC50 | = | 8.22 | nM | 8.09 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Unchecked | IC50 | = | 1020.0 | nM | 5.99 | Evaluated for the antioxidant property by measuring the inhibition of microsomal... | 11206462 |
| Interstitial collagenase | IC50 | = | 3246.57 | nM | 5.49 | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate inc... | 23375794 |
| B16 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of alpha-MSH-stimulated melanogenesis in mouse B16 cells assessed as ... | 28619537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28619537 | 10.1016/j.bmcl.2017.06.011 | B16 | 2 |
| 11206462 | 10.1016/s0960-894x(00)00630-2 | Unchecked | 1 |
| 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