Compound Detail
CHEMBL1774023
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
Basic Information
| ChEMBL ID | CHEMBL1774023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYUFUXRLJDFDIC-CLAROIROSA-N |
3
Targets
6
Activities
2
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
3.66
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.63
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.63 | 9.63 | 0.2 | 2 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 7.66 | 7.66 | 21.9 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.38 | 5.38 | 4168.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 42.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 13.03 | nM | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 11.5 | hr | Rattus norvegicus |
| Tmax | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.2344 | nM | 9.63 | Displacement of [3H]AVP from human V1A receptor expressed in CHO cells | 21458261 |
| Vasopressin V1a receptor | Ki | = | 0.2344 | nM | 9.63 | Displacement of [3H]AVP from human V1A receptor expressed in CHO cells | 21700453 |
| Vasopressin V1a receptor | Ki | = | 21.88 | nM | 7.66 | Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells | 21458261 |
| Vasopressin V1a receptor | Ki | = | 21.88 | nM | 7.66 | Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells | 21700453 |
| Vasopressin V1a receptor | IC50 | = | 54.95 | nM | 7.26 | Antagonist activity at human V1A receptor expressed in CHO cells assessed as inh... | 21458261 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 4168.69 | nM | 5.38 | Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells | 21458261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21458261 | 10.1016/j.bmcl.2011.02.096 | Rattus norvegicus | 8 |
| 21458261 | 10.1016/j.bmcl.2011.02.096 | Vasopressin V1a receptor | 3 |
| 21458261 | 10.1016/j.bmcl.2011.02.096 | Liver microsomes | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Vasopressin V1a receptor | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Liver microsomes | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Caco-2 | 2 |
| 21458261 | 10.1016/j.bmcl.2011.02.096 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21458261 | 10.1016/j.bmcl.2011.02.096 | Vasopressin V1b receptor | 1 |
| 21458261 | 10.1016/j.bmcl.2011.02.096 | Vasopressin V2 receptor | 1 |
| 21458261 | 10.1016/j.bmcl.2011.02.096 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine