Compound Detail
CHEMBL1744366
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O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1744366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBKXTVMZPAEDSP-SPIKMXEPSA-N |
| Parent Compound | CHEMBL290645 |
| Active Moiety | CHEMBL290645 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
3.02
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | Kd | 6.65 | 5.895 | 223.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 223.87 | nM | 6.65 | In vitro antihistaminic activity was determined by histamine induced contraction... | 6102153 |
| Cavia porcellus | Kd | = | 7244.36 | nM | 5.14 | In vitro anticholinergic activity was determined by acetylcholine induced contra... | 6102153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6102153 | 10.1021/jm00176a009 | Mus musculus | 4 |
| 6102153 | 10.1021/jm00176a009 | Cavia porcellus | 2 |
| 6102153 | 10.1021/jm00176a009 | ADMET | 1 |
| 6102153 | 10.1021/jm00176a009 | Rattus norvegicus | 1 |
| 6102153 | 10.1021/jm00176a009 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine