Compound Detail
CHEMBL4790970
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C[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4790970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJUKOXWSIGULLE-AVSCZAOXSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
703.9
MW (Da)
5.59
ALogP
6
HBA
1
HBD
102.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 156.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 31.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 199.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess... | 32736211 |
| Vasopressin V1a receptor | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at human V1a receptor expressed in human 1321N1 cells assess... | 32736211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32736211 | 10.1016/j.bmcl.2020.127416 | ADMET | 5 |
| 32736211 | 10.1016/j.bmcl.2020.127416 | Vasopressin V1a receptor | 2 |
Data from ChEMBL 36 via Core Engine