Compound Detail
CHEMBL4743652
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Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3[C@H]3C[C@@H]43)CC2)no1
Basic Information
| ChEMBL ID | CHEMBL4743652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQRCKNBRGDXJSE-GKLJAUDBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
380.9
MW (Da)
5.24
ALogP
5
HBA
0
HBD
56.7
PSA (Ų)
0.61
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.2
Ki 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 6.2 | 6.2 | 635.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 55.0 | nM | 7.26 | Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess... | 32731087 |
| Vasopressin V1a receptor | IC50 | = | 635.0 | nM | 6.2 | Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as dec... | 32731087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32731087 | 10.1016/j.bmcl.2020.127417 | Vasopressin V1a receptor | 2 |
Data from ChEMBL 36 via Core Engine