Compound Detail
CHEMBL1643880
PUMOSETRAG 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL1643880 |
| Name | PUMOSETRAG |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | AFUWQWYPPZFWCO-LBPRGKRZSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
14
Publications
2
Known Names
2
Indications
1
Mechanisms
Molecular Properties
303.4
MW (Da)
1.41
ALogP
4
HBA
2
HBD
65.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor partial agonist | PARTIAL AGONIST | Serotonin 3 (5-HT3) receptor | ✓ | ✓ |
Indications
Gastroesophageal Reflux Irritable Bowel Syndrome
Activity Summary
EC50 2 meas. best 8.27
IC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | EC50 | 8.27 | 8.155 | 5.4 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A | EC50 | = | 5.4 | nM | 8.27 | Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells asses... | 21146988 |
| 5-hydroxytryptamine receptor 3A | EC50 | = | 9.2 | nM | 8.04 | Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells asses... | 21146988 |
| Cytochrome P450 3A4 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of human CYP3A4 | 21146988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21146988 | 10.1016/j.bmcl.2010.11.080 | 5-hydroxytryptamine receptor 3A | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 3A4 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Liver microsomes | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Mus musculus | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 1A2 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2B6 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2C9 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2C19 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2D6 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine