Compound Detail
CHEMBL226686
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Basic Information
| ChEMBL ID | CHEMBL226686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRASWKFJOBLAQF-CYBMUJFWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
2.50
ALogP
6
HBA
2
HBD
108.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein 1 CHEMBL3898 | IC50 | 8.03 | 8.015 | 9.3 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bone morphogenetic protein 1 | IC50 | = | 9.3 | nM | 8.03 | Inhibition of human procollagen C-proteinase assessed as [3H]procollagen turnove... | 18945617 |
| Bone morphogenetic protein 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human procollagen C-proteinase expressed in CHO cells by fluoresce... | 18945617 |
| Stromelysin-1 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human MMP3 by fluorescence assay | 18945617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18945617 | 10.1016/j.bmcl.2008.10.036 | No relevant target | 4 |
| 17591762 | 10.1021/jm061010z | No relevant target | 2 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | Bone morphogenetic protein 1 | 2 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | Fibroblast | 2 |
| 17591762 | 10.1021/jm061010z | Skin | 1 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | Interstitial collagenase | 1 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | Stromelysin-1 | 1 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | Matrix metalloproteinase-9 | 1 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | Matrix metalloproteinase-14 | 1 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | Skin | 1 |
| 18945617 | 10.1016/j.bmcl.2008.10.036 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine