Compound Detail
CHEMBL365161
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Basic Information
| ChEMBL ID | CHEMBL365161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOUZOVBGCDDMSX-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.08
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.21
Ki 3 meas. best 7.05
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 7.05 | 7.05 | 88.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.21 | 5.4867 | 620.0 | 3 |
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 6.13 | 6.13 | 736.0 | 1 |
| Cocaine esterase CHEMBL3180 | Ki | 5.87 | 5.87 | 1350.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 5.01 | 5.01 | 9843.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 88.6 | nM | 7.05 | Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... | 15828829 |
| Unchecked | EC50 | = | 620.0 | nM | 6.21 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Liver carboxylesterase 1 | Ki | = | 736.0 | nM | 6.13 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Cocaine esterase | Ki | = | 1350.0 | nM | 5.87 | Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... | 15828829 |
| Unchecked | EC50 | = | 7345.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Unchecked | EC50 | = | 7590.0 | nM | 5.12 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 9843.6 | nM | 5.01 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 1 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine