Compound Detail
CHEMBL234034
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Basic Information
| ChEMBL ID | CHEMBL234034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMHJSIJTDAPUMQ-RBBKRZOGSA-N |
5
Targets
5
Activities
1
Assay Types
12
PK Parameters
14
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
2.77
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7970.12 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 964.8 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 6292.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5900.0 | L/hr.Kg | Canis lupus familiaris |
| CL | 8.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 39.0 | % | Rattus norvegicus |
| F | 64.0 | % | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 3.7 | hr | Canis lupus familiaris |
| Tmax | 3.0 | hr | Rattus norvegicus |
| Tmax | 9.5 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of pig TACE | 17276676 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of TACE in human whole blood | 17276676 |
| Matrilysin | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of MMP7 | 17276676 |
| Stromelysin-1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of MMP3 | 17276676 |
| Stromelysin-2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of MMP10 | 17276676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Rattus norvegicus | 7 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Canis familiaris | 7 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Caco-2 | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Interstitial collagenase | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | 72 kDa type IV collagenase | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Matrix metalloproteinase-9 | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Collagenase 3 | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Stromelysin-1 | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Matrilysin | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Neutrophil collagenase | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Stromelysin-2 | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Matrix metalloproteinase-14 | 1 |
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Matrix metalloproteinase-15 | 1 |
Data from ChEMBL 36 via Core Engine