Compound Detail
CHEMBL2178937
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Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)NC(C)(C)C(=O)O)CC3)cc2)nc1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2178937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYYRZLLSCPFPOG-QAQDUYKDSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
3.50
ALogP
5
HBA
3
HBD
135.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 19.0 | % | Rattus norvegicus |
| Fu | 0.078 | - | Homo sapiens |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillo... | 23116186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23116186 | 10.1021/jm301296t | Rattus norvegicus | 2 |
| 23116186 | 10.1021/jm301296t | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 23116186 | 10.1021/jm301296t | Hepatocyte | 1 |
| 23116186 | 10.1021/jm301296t | Plasma | 1 |
| 23116186 | 10.1021/jm301296t | Sterol O-acyltransferase 1 | 1 |
| 23116186 | 10.1021/jm301296t | Diacylglycerol O-acyltransferase 1 | 1 |
| 23116186 | 10.1021/jm301296t | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine