Compound Detail
CHEMBL1231859
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NC(=O)c1cncc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL1231859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UINNILASBHZOTM-KMXXXSRASA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
663.4
MW (Da)
-2.37
ALogP
18
HBA
8
HBD
327.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.7
Kd 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alcohol dehydrogenase 1A CHEMBL1970 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Alcohol dehydrogenase 1A CHEMBL1970 | Ki | 8.7 | 8.44 | 2.0 | 3 |
| Glutamate dehydrogenase 1, mitochondrial CHEMBL4628 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alcohol dehydrogenase 1A | Kd | = | 2.0 | nM | 8.7 | Dissociation constant against mammalian liver alcohol dehydrogenase (ADH) | 8308865 |
| Alcohol dehydrogenase 1A | Ki | = | 2.0 | nM | 8.7 | Apparent inhibition constant against mammalian liver alcohol dehydrogenase (ADH) | 8308865 |
| Alcohol dehydrogenase 1A | Ki | = | 4.0 | nM | 8.4 | Inhibition constant against mammalian liver alcohol dehydrogenase (ADH) | 8308865 |
| Alcohol dehydrogenase 1A | Ki | = | 6.0 | nM | 8.22 | Apparent inhibition constant against mammalian liver alcohol dehydrogenase (ADH) | 8308865 |
| Glutamate dehydrogenase 1, mitochondrial | Ki | = | 15000.0 | nM | 4.82 | Apparent inhibition constant against mammalian glutamate dehydrogenase (GDH) | 8308865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8308865 | 10.1021/jm00029a011 | Alcohol dehydrogenase 1A | 4 |
| 8308865 | 10.1021/jm00029a011 | Glutamate dehydrogenase 1, mitochondrial | 1 |
| 8308865 | 10.1021/jm00029a011 | L-lactate dehydrogenase A chain | 1 |
| 8308865 | 10.1021/jm00029a011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine