Compound Detail
CHEMBL3930993
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3930993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYVVMVGUOBEGRT-NSOVKSMOSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
830.8
MW (Da)
1.05
ALogP
18
HBA
6
HBD
337.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
35
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Ki 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | Ki | = | 0.101 | nM | 10.0 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
| Unchecked | Ki | = | 0.101 | nM | 10.0 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.29 | nM | 8.64 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
| Unchecked | IC50 | = | 2.29 | nM | 8.64 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
Data from ChEMBL 36 via Core Engine