Compound Detail
CHEMBL123137
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Basic Information
| ChEMBL ID | CHEMBL123137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNDAZSYDBSRFST-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
228.3
MW (Da)
1.38
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.33
EC50 1 meas. best 6.29
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| NG108-15 CHEMBL613828 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 6.05 | 6.01 | 891.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A | Ki | = | 4.677 | nM | 8.33 | Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells af... | 23006041 |
| Serotonin 3 (5-HT3) receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor of rat cor... | 9357534 |
| NG108-15 | EC50 | = | 510.0 | nM | 6.29 | Effective concentration for uptake of [14C]guanidinium on NG108-15 cells | 9357534 |
| Histamine H4 receptor | Ki | = | 891.25 | nM | 6.05 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... | 18357976 |
| Histamine H4 receptor | Ki | = | 1060.0 | nM | 5.97 | Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO ... | 21955944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357534 | 10.1021/jm970376w | Serotonin 3 (5-HT3) receptor | 3 |
| 9357534 | 10.1021/jm970376w | NG108-15 | 2 |
| 18357976 | 10.1021/jm7014217 | Histamine H4 receptor | 1 |
| 21955944 | 10.1016/j.bmcl.2011.07.114 | No relevant target | 1 |
| 21955944 | 10.1016/j.bmcl.2011.07.114 | Histamine H4 receptor | 1 |
| 23006041 | 10.1021/jm300801u | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine