Compound Detail
CHEMBL5183205
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CCCCCNC(=O)/N=C(\N)NCCCc1cnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5183205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZWKIWSVEPQMPP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5221757 |
| Active Moiety | CHEMBL5221757 |
6
Targets
15
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
1.46
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 7 meas. best 10.83
EC50 4 meas. best 8.22
Ki 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Kd | 10.83 | 10.83 | 0.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Kd | 10.59 | 10.59 | 0.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 8.22 | 7.735 | 6.0 | 2 |
| Histamine H2 receptor CHEMBL1941 | Kd | 7.91 | 7.91 | 12.2 | 1 |
| Histamine H4 receptor CHEMBL3759 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 7.64 | 7.64 | 22.9 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 5.85 | 5.85 | 1412.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.46 | 5.46 | 3467.4 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.02 | 5.02 | 9549.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H2 receptor | 6 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Unchecked | 5 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | D(2) dopamine receptor | 5 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | D(3) dopamine receptor | 4 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H1 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H3 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H4 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine