Compound Detail
CHEMBL3222241
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Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CN4CC[C@H](O)C4=O)cc3Cl)cc1)CCO2
Basic Information
| ChEMBL ID | CHEMBL3222241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIMSFPMDZZBLFX-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.9
MW (Da)
2.51
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.123 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect s... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20231J | No relevant target | 2 |
| - | 10.1039/C2MD20231J | Diacylglycerol O-acyltransferase 1 | 1 |
| - | 10.1039/C2MD20231J | Plasma | 1 |
| - | 10.1039/C2MD20231J | Hepatocyte | 1 |
| - | 10.1039/C2MD20231J | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine