Compound Detail
CHEMBL4171637
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Basic Information
| ChEMBL ID | CHEMBL4171637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHPDDMNAUJQRSW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
4.06
ALogP
6
HBA
0
HBD
49.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.01 | 4.01 | 96800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 1170.0 | nM | 5.93 | Antiproliferative activity against human H1975 cells assessed as inhibition of c... | 33479636 |
| A549 | IC50 | = | 1590.0 | nM | 5.8 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 33479636 |
| Acetylcholinesterase | IC50 | = | 96800.0 | nM | 4.01 | Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substra... | 29400966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29400966 | 10.1021/acs.jnatprod.7b00847 | Acetylcholinesterase | 1 |
| 33479636 | 10.1039/c9md00494g | A549 | 1 |
| 33479636 | 10.1039/c9md00494g | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine