Compound Detail
CHEMBL3786507
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3786507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYBZEJITZIQBMD-ACHIHNKUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
918.9
MW (Da)
1.08
ALogP
20
HBA
6
HBD
355.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
41
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.48
Ki 2 meas. best 9.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | Ki | 9.84 | 9.84 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.84 | 9.84 | 0.1 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Glutamate carboxypeptidase 2 CHEMBL1892 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | Ki | = | 0.145 | nM | 9.84 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
| Unchecked | Ki | = | 0.145 | nM | 9.84 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 3.29 | nM | 8.48 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
| Unchecked | IC50 | = | 3.29 | nM | 8.48 | PMSA Inhibition Assay: For IC50 measurements, inhibitors were dissolved in React... | - |
| Glutamate carboxypeptidase 2 | IC50 | = | 23.0 | nM | 7.64 | Displacement of [125I]23 from PSMA in human LNCAP cells | 26894427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26894427 | 10.1021/acs.jmedchem.5b01881 | Unchecked | 2 |
| 26894427 | 10.1021/acs.jmedchem.5b01881 | Glutamate carboxypeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine