Compound Detail
CHEMBL1161862
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1161862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICNHOLCERMYLRZ-LVEUGINISA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
639.3
MW (Da)
-3.17
ALogP
18
HBA
9
HBD
338.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.21
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-dehydropantoate 2-reductase CHEMBL4855 | Kd | 4.21 | 4.21 | 61000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-dehydropantoate 2-reductase | Kd | = | 61000.0 | nM | 4.21 | Binding affinity to Escherichia coli KPR | 16884311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16884311 | 10.1021/jm060490r | 2-dehydropantoate 2-reductase | 3 |
Data from ChEMBL 36 via Core Engine