Compound Detail
CHEMBL4466349
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Cc1[nH]cnc1CSCCNc1ccnc(NCC(C)(C)C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4466349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMKZRIZNCGRGJA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4598197 |
| Active Moiety | CHEMBL4598197 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
334.5
MW (Da)
3.31
ALogP
6
HBA
3
HBD
78.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL1941 | Ki | 6.25 | 6.25 | 562.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | Ki | = | 562.34 | nM | 6.25 | Displacement of 20 nM [3H]UR-DE257 from human H2R expressed in Sf9 cell membrane... | 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