Compound Detail
CHEMBL1161866
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NC(=O)C1=CN(C2OC(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)C=CC1
Basic Information
| ChEMBL ID | CHEMBL1161866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOPGDPNILDQYTO-CGXMUHRRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
665.5
MW (Da)
-2.69
ALogP
18
HBA
8
HBD
317.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.4
Kd 1 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alcohol dehydrogenase 1A CHEMBL1970 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Glutamate dehydrogenase 1, mitochondrial CHEMBL4628 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| 2-dehydropantoate 2-reductase CHEMBL4855 | Kd | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alcohol dehydrogenase 1A | Ki | = | 400.0 | nM | 6.4 | Inhibition constant against mammalian liver alcohol dehydrogenase (ADH) | 8308865 |
| Glutamate dehydrogenase 1, mitochondrial | Ki | = | 3400.0 | nM | 5.47 | Inhibition constant against mammalian glutamate dehydrogenase (GDH) | 8308865 |
| 2-dehydropantoate 2-reductase | Kd | = | 66000.0 | nM | 4.18 | Binding affinity to Escherichia coli KPR | 16884311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707313 | 10.1021/jm00007a007 | Inosine-5'-monophosphate dehydrogenase 2 | 2 |
| 16884311 | 10.1021/jm060490r | 2-dehydropantoate 2-reductase | 2 |
| 8308865 | 10.1021/jm00029a011 | Alcohol dehydrogenase 1A | 1 |
| 8308865 | 10.1021/jm00029a011 | Glutamate dehydrogenase 1, mitochondrial | 1 |
| 7310833 | 10.1021/jm00144a035 | Choline O-acetyltransferase | 1 |
| 2391679 | 10.1021/jm00171a002 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
Data from ChEMBL 36 via Core Engine