Compound Detail
CHEMBL5574495
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CC(C)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5574495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUAQZCVTUKRQRY-DUXKGJEZSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.0
MW (Da)
4.89
ALogP
6
HBA
1
HBD
64.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 5.93 | 5.93 | 1170.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 24.0 | 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 | = | 0.7 | nM | 9.15 | Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c... | 38165765 |
| Vasopressin V1a receptor | IC50 | = | 4.5 | nM | 8.35 | Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess... | 38165765 |
| Vasopressin V2 receptor | Ki | = | 1170.0 | nM | 5.93 | Displacement of [3H]AVP from human Vasopressin V2 receptor assessed as inhibitio... | 38165765 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated ... | 38165765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38165765 | 10.1021/acs.jmedchem.3c01868 | ADMET | 5 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Unchecked | 3 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Vasopressin V1a receptor | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Vasopressin V2 receptor | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine