Compound Detail
CHEMBL4543119
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CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4543119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPBVCSJIFBNFSY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596606 |
| Active Moiety | CHEMBL4596606 |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
277.4
MW (Da)
2.08
ALogP
5
HBA
1
HBD
44.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.93
Ki 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL4468 | EC50 | 8.93 | 7.705 | 1.2 | 2 |
| Histamine H4 receptor CHEMBL3759 | EC50 | 7.71 | 7.285 | 19.5 | 2 |
| Histamine H4 receptor CHEMBL5657 | EC50 | 7.45 | 6.765 | 35.5 | 2 |
| Histamine H4 receptor CHEMBL3759 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.62 | 5.62 | 2398.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Histamine H4 receptor | 13 |
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Histamine H2 receptor | 2 |
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Unchecked | 2 |
| 31469288 | 10.1021/acs.jmedchem.9b01342 | No relevant target | 1 |
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine