Compound Detail
CHEMBL1202939
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Basic Information
| ChEMBL ID | CHEMBL1202939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMMXKEZIZIATHR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL98605 |
| Active Moiety | CHEMBL98605 |
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
2.35
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.36
Kd 1 meas. best 7.1
Ki 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 7.1 | 7.1 | 79.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Acetylcholinesterase CHEMBL2046266 | Ki | 6.14 | 6.14 | 730.0 | 1 |
| Acetylcholinesterase CHEMBL2046266 | IC50 | 6.1 | 6.095 | 794.3 | 2 |
| Histamine H1 receptor CHEMBL3943 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 79.43 | nM | 7.1 | In vitro for histamine H1 receptor antagonist activity against histamine-induced... | 1353796 |
| Unchecked | IC50 | = | 440.0 | nM | 6.36 | Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ... | 37094110 |
| Acetylcholinesterase | Ki | = | 730.0 | nM | 6.14 | Binding affinity to recombinant Anopheles gambiae AchE1 assessed as inhibition c... | 37094110 |
| Acetylcholinesterase | IC50 | = | 794.33 | nM | 6.1 | Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... | 37094110 |
| Acetylcholinesterase | IC50 | = | 820.0 | nM | 6.09 | Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... | 37094110 |
| Histamine H1 receptor | IC50 | = | 24000.0 | nM | 4.62 | In vitro for histamine H1 receptor antagonist activity against histamine-induced... | 1353796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Acetylcholinesterase | 6 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Unchecked | 4 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Anopheles gambiae | 3 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Aedes aegypti | 3 |
| 1353796 | 10.1021/jm00093a025 | Histamine H1 receptor | 2 |
Data from ChEMBL 36 via Core Engine