Compound Detail
CHEMBL277540
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Basic Information
| ChEMBL ID | CHEMBL277540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAZPHAGSWZTKDW-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
195.3
MW (Da)
1.59
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.45
Ki 2 meas. best 4.36
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin (5-HT) receptor CHEMBL2094123 | Kd | 5.45 | 5.45 | 3548.1 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 5.45 | 5.45 | 3548.1 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 4.36 | 4.36 | 43300.0 | 1 |
| Serotonin 1 (5-HT1) receptor CHEMBL2095159 | Ki | 4.19 | 4.19 | 64600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin (5-HT) receptor | Kd | = | 3548.13 | nM | 5.45 | Affinity against 5-hydroxytryptamine receptors in rat fundus model | 7365744 |
| 5-hydroxytryptamine receptor 2B | Kd | = | 3548.13 | nM | 5.45 | Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fun... | 7310818 |
| Amine oxidase [flavin-containing] A | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial ... | 15801832 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 43300.0 | nM | 4.36 | Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece... | 3543362 |
| Serotonin 1 (5-HT1) receptor | Ki | = | 64600.0 | nM | 4.19 | Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta... | 3543362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2299636 | 10.1021/jm00164a036 | Homo sapiens | 2 |
| 7310818 | 10.1021/jm00144a009 | No relevant target | 2 |
| 3543362 | 10.1021/jm00384a001 | Serotonin 1 (5-HT1) receptor | 1 |
| 3543362 | 10.1021/jm00384a001 | Serotonin 2 (5-HT2) receptor | 1 |
| 7365744 | 10.1021/jm00177a017 | Serotonin (5-HT) receptor | 1 |
| 7310818 | 10.1021/jm00144a009 | Homo sapiens | 1 |
| 7310818 | 10.1021/jm00144a009 | Oryctolagus cuniculus | 1 |
| 7310818 | 10.1021/jm00144a009 | 5-hydroxytryptamine receptor 2B | 1 |
| 7310818 | 10.1021/jm00144a009 | Unchecked | 1 |
| 15801832 | 10.1021/jm0493109 | Amine oxidase [flavin-containing] A | 1 |
| 592329 | 10.1021/jm00222a019 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine