Compound Detail
CHEMBL510954
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Basic Information
| ChEMBL ID | CHEMBL510954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXFOBPWUVXXUIF-OAHLLOKOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.18
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.92 | 4.92 | 11940.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.78 | 4.78 | 16580.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.58 | 4.58 | 26200.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.44 | 4.44 | 36400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 11940.0 | nM | 4.92 | Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubate... | 37172474 |
| Cholinesterase | IC50 | = | 16580.0 | nM | 4.78 | Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mi... | 37172474 |
| Acetylcholinesterase | IC50 | = | 26200.0 | nM | 4.58 | Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 ... | 37615114 |
| Cholinesterase | IC50 | = | 36400.0 | nM | 4.44 | Inhibition of BChE (unknown origin) using BTCI as substrate preincubated for 15 ... | 37615114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8254346 | 10.1021/np50099a005 | NON-PROTEIN TARGET | 5 |
| 37615114 | 10.1021/acs.jnatprod.3c00391 | Amyloid-beta precursor protein | 2 |
| 8254346 | 10.1021/np50099a005 | Plasmodium falciparum | 2 |
| 8254346 | 10.1021/np50099a005 | Unchecked | 2 |
| 37615114 | 10.1021/acs.jnatprod.3c00391 | No relevant target | 1 |
| 37615114 | 10.1021/acs.jnatprod.3c00391 | Unchecked | 1 |
| 37615114 | 10.1021/acs.jnatprod.3c00391 | Cholinesterase | 1 |
| 37615114 | 10.1021/acs.jnatprod.3c00391 | Acetylcholinesterase | 1 |
| 37172474 | 10.1016/j.ejmech.2023.115414 | Cholinesterase | 1 |
| 37172474 | 10.1016/j.ejmech.2023.115414 | Acetylcholinesterase | 1 |
| 8254346 | 10.1021/np50099a005 | ZR-75-1 | 1 |
| 8254346 | 10.1021/np50099a005 | LNCaP | 1 |
| 8254346 | 10.1021/np50099a005 | A-431 | 1 |
| 8254346 | 10.1021/np50099a005 | P388 | 1 |
| 8254346 | 10.1021/np50099a005 | KB | 1 |
| 8254346 | 10.1021/np50099a005 | SK-MEL-2 | 1 |
| 8254346 | 10.1021/np50099a005 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine