Compound Detail
CHEMBL325749
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Basic Information
| ChEMBL ID | CHEMBL325749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQNHFEIKUYMXAQ-DHZHZOJOSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
2.76
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.11
Ki 1 meas. best 6.54
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 | 8.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.49 | 5.49 | 3219.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 7.83 | nM | 8.11 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| 72 kDa type IV collagenase | IC50 | = | 8.37 | nM | 8.08 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Unchecked | Ki | = | 290.0 | nM | 6.54 | Uncompetitive inhibition of baker's yeast alpha-glucosidase using pNPG as substr... | 26974386 |
| Unchecked | IC50 | = | 310.0 | nM | 6.51 | Inhibition of baker's yeast alpha-glucosidase using pNPG as substrate by spectro... | 26974386 |
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 1500.0 | nM | 5.82 | Antagonistic activity against N-methyl-D-aspartate glutamate receptor 1/2B. | 10464027 |
| Interstitial collagenase | IC50 | = | 3219.85 | nM | 5.49 | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate inc... | 23375794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26974386 | 10.1016/j.ejmech.2016.02.044 | Unchecked | 2 |
| 10464027 | 10.1021/jm990199u | Glutamate NMDA receptor; Grin1/Grin2a | 1 |
| 10464027 | 10.1021/jm990199u | Glutamate NMDA receptor; Grin1/Grin2b | 1 |
| 10464027 | 10.1021/jm990199u | Glutamate NMDA receptor; Grin1/Grin2c | 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 |
| 29202400 | 10.1016/j.ejmech.2017.11.066 | Peritoneal macrophage | 1 |
Data from ChEMBL 36 via Core Engine