Compound Detail
CHEMBL1163867
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Basic Information
| ChEMBL ID | CHEMBL1163867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBVTYCHAECZWPS-SOFGYWHQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
289.7
MW (Da)
3.40
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.43 | 5.43 | 3706.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 8.19 | nM | 8.09 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| 72 kDa type IV collagenase | IC50 | = | 9.11 | nM | 8.04 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Interstitial collagenase | IC50 | = | 3706.63 | nM | 5.43 | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate inc... | 23375794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20181415 | 10.1016/j.ejmech.2010.01.066 | Bacillus subtilis | 1 |
| 20181415 | 10.1016/j.ejmech.2010.01.066 | Pseudomonas fluorescens | 1 |
| 20181415 | 10.1016/j.ejmech.2010.01.066 | Staphylococcus aureus | 1 |
| 20181415 | 10.1016/j.ejmech.2010.01.066 | Candida albicans | 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 |
Data from ChEMBL 36 via Core Engine