Compound Detail
CHEMBL4471442
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CC(C)(C)CNc1nccc(N2CCCN(C(=N)N)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4471442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXERNKKKTGOZDD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595908 |
| Active Moiety | CHEMBL4595908 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
1.34
ALogP
5
HBA
3
HBD
94.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Ki | 5.57 | 5.57 | 2691.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Ki | = | 2691.53 | nM | 5.57 | Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... | 31469288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Histamine H2 receptor | 2 |
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Unchecked | 2 |
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Histamine H4 receptor | 1 |
| 31469288 | 10.1021/acs.jmedchem.9b01342 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine