Compound Detail
CHEMBL3191063
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Basic Information
| ChEMBL ID | CHEMBL3191063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWFMXPSDVRMODA-OVCLIPMQSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
332.3
MW (Da)
2.33
ALogP
6
HBA
4
HBD
120.0
PSA (Ų)
0.22
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.67
EC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL3151 | IC50 | 6.67 | 6.67 | 216.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.15 | 2514.0 | 2 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 5.38 | 5.38 | 4152.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | IC50 | 5.14 | 5.14 | 7204.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.63 | 4.63 | 23500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | IC50 | = | 216.0 | nM | 6.67 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 1530.0 | nM | 5.82 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... | - |
| Unchecked | IC50 | = | 2514.0 | nM | 5.6 | PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... | - |
| Trace amine-associated receptor 1 | EC50 | = | 4152.0 | nM | 5.38 | PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... | - |
| Trace amine-associated receptor 1 | IC50 | = | 7204.0 | nM | 5.14 | PubChem BioAssay. Counterscreen for agonists of the human trace amine associated... | - |
| Unchecked | IC50 | = | 20185.0 | nM | 4.7 | PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... | - |
| No relevant target | IC50 | = | 23500.0 | nM | 4.63 | PubChem BioAssay. Counterscreen for agonists of the human trace amine associated... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
Data from ChEMBL 36 via Core Engine