Compound Detail
CHEMBL190677
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Basic Information
| ChEMBL ID | CHEMBL190677 |
| Name | BENZOIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISAOCJYIOMOJEB-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
11
Known Names
Molecular Properties
212.2
MW (Da)
2.60
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Activity Summary
Ki 6 meas. best 5.65
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | Ki | 5.65 | 5.6233 | 2220.0 | 3 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.14 | 5.14 | 7210.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | Ki | = | 2220.0 | nM | 5.65 | Inhibition constant against human intestinal carboxylesterase (hiCE) expressed i... | 16107154 |
| Cocaine esterase | Ki | = | 2220.0 | nM | 5.65 | Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... | 15828829 |
| Cocaine esterase | Ki | = | 2670.0 | nM | 5.57 | Inhibition of human intestinal carboxylesterase | 17399985 |
| Liver carboxylesterase 1 | Ki | = | 7250.0 | nM | 5.14 | Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf2... | 16107154 |
| Liver carboxylesterase 1 | Ki | = | 7250.0 | nM | 5.14 | Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 7210.0 | nM | 5.14 | Inhibition of human carboxylesterase 1 | 17399985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16107154 | 10.1021/jm0504196 | Liver carboxylesterase 1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 26099539 | 10.1016/j.bmcl.2015.06.011 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 16107154 | 10.1021/jm0504196 | Acetylcholinesterase | 2 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Liver carboxylesterase 1 | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Cocaine esterase | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Unchecked | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Acetylcholinesterase | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Cholinesterase | 1 |
| 22959206 | 10.1016/j.bmcl.2012.08.009 | CCF-STTG1 | 1 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 1 |
| 16107154 | 10.1021/jm0504196 | Cocaine esterase | 1 |
Data from ChEMBL 36 via Core Engine