Compound Detail
CHEMBL2111753
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Basic Information
| ChEMBL ID | CHEMBL2111753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJSAEDOMTCNEQL-GOSISDBHSA-N |
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.9
MW (Da)
2.47
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.46 | 9.23 | 0.3 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.23 | 6.845 | 59.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.35 | nM | 9.46 | Inhibitory activity against matrix metalloprotease-13 (MMP-13) | 15177439 |
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against matrix metalloprotease-13 (MMP-13) | 15177439 |
| Interstitial collagenase | IC50 | = | 59.0 | nM | 7.23 | Inhibitory activity against human matrix metalloprotease-1 (MMP-1) | 15177439 |
| Interstitial collagenase | IC50 | = | 350.0 | nM | 6.46 | Inhibitory activity against human matrix metalloprotease-1 (MMP-1) | 15177439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Rattus norvegicus | 8 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Collagenase 3 | 3 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Canis familiaris | 3 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Interstitial collagenase | 2 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Matrix metalloproteinase (1 and 13) | 2 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Homo sapiens | 2 |
Data from ChEMBL 36 via Core Engine