Compound Detail
CHEMBL3417750
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O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)F)cc3)cc2)CCC2(CCNCC2)C1
Basic Information
| ChEMBL ID | CHEMBL3417750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVKDGTTXLCSABF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
3.65
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-2 CHEMBL4270 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluoresc... | 25686153 |
| Stromelysin-1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluoresce... | 25686153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25686153 | 10.1021/jm501940y | Blood | 1 |
| 25686153 | 10.1021/jm501940y | Stromelysin-2 | 1 |
| 25686153 | 10.1021/jm501940y | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine