Compound Detail
CHEMBL4071820
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COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(-c4cnco4)cc3)c(=O)[nH]c2=O)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4071820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHWPSFKZEOYPJH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
2.06
ALogP
7
HBA
2
HBD
119.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.3 | 8.28 | 5.0 | 2 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.53 | 7.52 | 29.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Collagenase 3 | IC50 | = | 5.495 | nM | 8.26 | Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... | 28953404 |
| Stromelysin-2 | IC50 | = | 29.51 | nM | 7.53 | Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... | 28953404 |
| Stromelysin-2 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... | 28953404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Stromelysin-2 | 3 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Collagenase 3 | 3 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Interstitial collagenase | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | 72 kDa type IV collagenase | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Stromelysin-1 | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Matrilysin | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Neutrophil collagenase | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Matrix metalloproteinase-9 | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Macrophage metalloelastase | 1 |
| 28953404 | 10.1021/acs.jmedchem.7b01001 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine