Compound Detail
CHEMBL170072
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CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)N2CCN(Cc3ccccc3)CC2)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL170072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSELEDDLGTZKNT-PKTZIBPZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
2.38
ALogP
6
HBA
2
HBD
107.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 13100.0 | nM | 4.88 | Vasorelaxant potency required to relax methoxamine contracted male Wistar Kyoto ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80662-9 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine