Compound Detail
CHEMBL35694
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N/C(=N\CCNC(=O)C(N)Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NCCCCCCN/C(N)=N/CCNC(=O)C(N)Cc1ccc(OCc2c(Cl)cccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL35694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKVQGPURXNMPTI-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
930.8
MW (Da)
5.50
ALogP
8
HBA
8
HBD
229.5
PSA (Ų)
0.02
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Ki 1 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.54 | 5.54 | 2860.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.45 | 4.45 | 35500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.34 | 4.34 | 45400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 2860.0 | nM | 5.54 | Inhibitory concentration was evaluated against the vasoconstriction induced by N... | - |
| Unchecked | Ki | = | 35500.0 | nM | 4.45 | Inhibition constant to displace [3H]-NPY from rat brain membrane after treatment... | - |
| Unchecked | IC50 | = | 45400.0 | nM | 4.34 | The receptor binding activity was evaluated as the displacement of specifically ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80416-3 | Unchecked | 3 |
| - | 10.1016/S0960-894X(00)80416-3 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine