Compound Detail
CHEMBL2269796
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O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCCCCCCC[C@@H](O)[C@H]2CC[C@H]([C@H]3CC[C@H]([C@H](O)CCCCCCOc4ccc(C5(C(F)(F)F)N=N5)cc4)O3)O2)N1
Basic Information
| ChEMBL ID | CHEMBL2269796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZSMAJHSJXJVDI-CCCNOHMASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
827.0
MW (Da)
7.62
ALogP
11
HBA
4
HBD
160.3
PSA (Ų)
0.04
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.9 | nM | 8.41 | Inhibition of Bos taurus (bovine) heart submitochondrial NADH complex 1 by NADH ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1584/jpestics.31.156 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine