Compound Detail
CHEMBL3417770
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3417770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUZGJCNWNOCKEB-XMMPIXPASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
2.41
ALogP
7
HBA
4
HBD
133.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
EC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613416 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | EC50 | = | 0.7 | nM | 9.15 | Antifibrinolytic activity in human whole blood assessed as delay of clot lysis a... | 25686153 |
| Stromelysin-2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of MMP-10 (unknown origin) measured every minute for 1 hr by fluoresc... | 25686153 |
| Stromelysin-1 | IC50 | = | 15.0 | nM | 7.82 | 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 | Liver microsome | 2 |
| 25686153 | 10.1021/jm501940y | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 25686153 | 10.1021/jm501940y | ADMET | 2 |
| 25686153 | 10.1021/jm501940y | Blood | 1 |
| 25686153 | 10.1021/jm501940y | Stromelysin-2 | 1 |
| 25686153 | 10.1021/jm501940y | Stromelysin-1 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 1A2 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 2C9 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 2C19 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 2D6 | 1 |
| 25686153 | 10.1021/jm501940y | Cytochrome P450 3A4 | 1 |
| 25686153 | 10.1021/jm501940y | Liver | 1 |
| 25686153 | 10.1021/jm501940y | Mus musculus | 1 |
| 25686153 | 10.1021/jm501940y | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine