Compound Detail
CHEMBL2048503
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Basic Information
| ChEMBL ID | CHEMBL2048503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZNIJRAPCCELQX-HWKANZROSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
368.3
MW (Da)
-0.56
ALogP
9
HBA
5
HBD
153.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 4.38 | 4.38 | 41400.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.23 | 4.23 | 58810.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.19 | 4.19 | 64190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 41400.0 | nM | 4.38 | Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as incre... | - |
| Stromelysin-1 | IC50 | = | 58810.0 | nM | 4.23 | Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f... | 22658537 |
| 72 kDa type IV collagenase | IC50 | = | 64190.0 | nM | 4.19 | Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... | 22658537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22658537 | 10.1016/j.bmc.2012.04.063 | 72 kDa type IV collagenase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Stromelysin-1 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Interstitial collagenase | 1 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Matrix metalloproteinase-9 | 1 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Macrophage metalloelastase | 1 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Collagenase 3 | 1 |
| - | 10.1039/C0MD00245C | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine