Compound Detail
CHEMBL1202929
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Basic Information
| ChEMBL ID | CHEMBL1202929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVSVOPOYSZEXNR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL98319 |
| Active Moiety | CHEMBL98319 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
2.22
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.5
Kd 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 5.0 | 5.0 | 10000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Acetylcholinesterase CHEMBL2046266 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 10000.0 | nM | 5.0 | In vitro for histamine H1 receptor antagonist activity against histamine-induced... | 1353796 |
| Unchecked | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ... | 37094110 |
| Acetylcholinesterase | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... | 37094110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1353796 | 10.1021/jm00093a025 | Histamine H1 receptor | 2 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Acetylcholinesterase | 2 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine