Compound Detail
CHEMBL4216174
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Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL4216174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBEAQAWGAOVDQA-DEOSSOPVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.39
ALogP
6
HBA
2
HBD
102.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.52
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Oxytocin receptor CHEMBL2049 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | IC50 | = | 95.0 | nM | 7.02 | Antagonist activity at human V1A receptor expressed in HEK cells assessed as inh... | 30199637 |
| Oxytocin receptor | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at human OTR expressed in HEK cells assessed as increase in int... | 30199637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Oxytocin receptor | 4 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V1a receptor | 3 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V2 receptor | 3 |
Data from ChEMBL 36 via Core Engine