Compound Detail
CHEMBL2048510
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Basic Information
| ChEMBL ID | CHEMBL2048510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXXGHDAWCPTRPU-XOSAIJSUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
276.4
MW (Da)
3.58
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.48 | 4.48 | 33260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 18100.0 | nM | 4.74 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 30063340 |
| 72 kDa type IV collagenase | IC50 | = | 33260.0 | nM | 4.48 | 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 |
| 30063340 | 10.1021/acs.jnatprod.8b00245 | BV-2 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Interstitial collagenase | 1 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Stromelysin-1 | 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 |
| 35395369 | 10.1016/j.bmcl.2022.128723 | MIA PaCa-2 | 1 |
| 35395369 | 10.1016/j.bmcl.2022.128723 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine