Compound Detail
CHEMBL300735
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CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL300735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKFOBXXREXONNY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL26018 |
| Active Moiety | CHEMBL26018 |
7
Targets
21
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.78
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 21 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 9.15 | 8.5167 | 0.7 | 3 |
| D(2) dopamine receptor CHEMBL3998 | IC50 | 7.22 | 6.9733 | 60.0 | 3 |
| Alpha-2A adrenergic receptor CHEMBL4744 | IC50 | 5.7 | 5.4667 | 2000.0 | 3 |
| Alpha-1A adrenergic receptor CHEMBL4892 | IC50 | 5.52 | 5.4 | 3000.0 | 3 |
| 5-hydroxytryptamine receptor 2A CHEMBL3446 | IC50 | 5.3 | 5.1333 | 5000.0 | 3 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 5.1 | 4.95 | 8000.0 | 3 |
| D(1A) dopamine receptor CHEMBL2967 | IC50 | 4.7 | 4.64 | 20000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7912735 | 10.1021/jm00038a007 | 5-hydroxytryptamine receptor 1A | 3 |
| 7912735 | 10.1021/jm00038a007 | 5-hydroxytryptamine receptor 1B | 3 |
| 7912735 | 10.1021/jm00038a007 | 5-hydroxytryptamine receptor 2A | 3 |
| 7912735 | 10.1021/jm00038a007 | D(1A) dopamine receptor | 3 |
| 7912735 | 10.1021/jm00038a007 | D(2) dopamine receptor | 3 |
| 7912735 | 10.1021/jm00038a007 | Alpha-1A adrenergic receptor | 3 |
| 7912735 | 10.1021/jm00038a007 | Alpha-2A adrenergic receptor | 3 |
Data from ChEMBL 36 via Core Engine