Compound Detail
CHEMBL4849361
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Basic Information
| ChEMBL ID | CHEMBL4849361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXVXMWJOHZMDDT-ZDLGFXPLSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
302.2
MW (Da)
2.46
ALogP
5
HBA
1
HBD
67.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Liver carboxylesterase CHEMBL3383 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Cocaine esterase CHEMBL3180 | IC50 | 7.14 | 7.14 | 72.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.13 | 5.13 | 7320.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.08 | 5.08 | 8340.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | IC50 | = | 2.92 | nM | 8.54 | Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insec... | 33831780 |
| Liver carboxylesterase | IC50 | = | 7.41 | nM | 8.13 | Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubat... | 33831780 |
| Cocaine esterase | IC50 | = | 72.31 | nM | 7.14 | Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as... | 33831780 |
| Acetylcholinesterase | IC50 | = | 7320.0 | nM | 5.13 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 33831780 |
| Cholinesterase | IC50 | = | 8340.0 | nM | 5.08 | Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preinc... | 33831780 |
| No relevant target | IC50 | = | 21400.0 | nM | 4.67 | Antioxidant activity assessed as decrease in ABTS radical cation scavenging acti... | 33831780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33831780 | 10.1016/j.ejmech.2021.113385 | No relevant target | 2 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Unchecked | 2 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | ADMET | 2 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Liver carboxylesterase | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Acetylcholinesterase | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Cholinesterase | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Liver carboxylesterase 1 | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Cocaine esterase | 1 |
Data from ChEMBL 36 via Core Engine