Compound Detail
CHEMBL116226
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Basic Information
| ChEMBL ID | CHEMBL116226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUYFKDBCHFKOBT-IBGZPJMESA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
4.82
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL3879850 | IC50 | 6.05 | 5.825 | 900.0 | 2 |
| Sterol O-acyltransferase 2 CHEMBL3879854 | IC50 | 5.82 | 5.785 | 1500.0 | 2 |
| Oxytocin receptor CHEMBL3996 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of African green monkey SOAT1 expressed in CHO cell microsomal fracti... | 28294609 |
| Sterol O-acyltransferase 2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as redu... | 28294609 |
| Sterol O-acyltransferase 2 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of African green monkey SOAT2 expressed in CHO cell microsomal fracti... | 28294609 |
| Sterol O-acyltransferase 1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as redu... | 28294609 |
| Oxytocin receptor | IC50 | = | 8400.0 | nM | 5.08 | Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytoc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26291474 | 10.1021/acs.jnatprod.5b00575 | Amphibalanus amphitrite | 2 |
| 28294609 | 10.1021/acs.jnatprod.7b00137 | Sterol O-acyltransferase 1 | 2 |
| 28294609 | 10.1021/acs.jnatprod.7b00137 | Sterol O-acyltransferase 2 | 2 |
| - | 10.1016/S0960-894X(01)80905-7 | Oxytocin receptor | 1 |
| - | 10.1016/S0960-894X(01)80905-7 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine