Compound Detail
CHEMBL5204599
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CC(CNC(=O)/N=C(\N)NCCCc1nnc(N)s1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5204599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEOHHJMBZWYLOK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5222793 |
| Active Moiety | CHEMBL5222793 |
6
Targets
17
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
1.88
ALogP
5
HBA
4
HBD
131.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 7 meas. best 10.83
Ki 6 meas. best 7.71
EC50 4 meas. best 7.97
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 | 7.97 | 7.5733 | 10.7 | 3 |
| 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 | 7.71 | 7.71 | 19.5 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.63 | 6.63 | 234.4 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 5.87 | 5.87 | 1349.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.79 | 5.79 | 1621.8 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.56 | 5.56 | 2754.2 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.13 | 5.13 | 7413.1 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 4.9 | 4.9 | 12589.2 | 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 | 8 |
| 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 |
Data from ChEMBL 36 via Core Engine