Compound Detail
CHEMBL4849604
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Basic Information
| ChEMBL ID | CHEMBL4849604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHRHACRFXNFJBN-AQHIEDMUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
404.2
MW (Da)
3.04
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase CHEMBL3383 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 6.95 | 6.95 | 111.3 | 1 |
| Cocaine esterase CHEMBL3180 | IC50 | 6.64 | 6.64 | 230.1 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.3 | 4.3 | 50300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase | IC50 | = | 103.0 | nM | 6.99 | Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubat... | 33831780 |
| Liver carboxylesterase 1 | IC50 | = | 111.28 | nM | 6.95 | Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insec... | 33831780 |
| Cocaine esterase | IC50 | = | 230.09 | nM | 6.64 | Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as... | 33831780 |
| No relevant target | IC50 | = | 50300.0 | nM | 4.3 | 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 | 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 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine