Compound Detail
CHEMBL295069
SODIUM beta-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE Enter ChEMBL ID:
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NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL295069 |
| Name | SODIUM beta-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJLXINKUBYWONI-NNYOXOHSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
743.4
MW (Da)
-3.53
ALogP
19
HBA
8
HBD
367.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-dehydropantoate 2-reductase CHEMBL4855 | Kd | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-dehydropantoate 2-reductase | Kd | = | 260.0 | nM | 6.58 | Binding affinity to Escherichia coli KPR | 16884311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371809 | 10.1128/aac.01454-06 | Unchecked | 11 |
| 21550257 | 10.1016/j.bmc.2011.04.019 | Unchecked | 9 |
| 1495020 | 10.1021/jm00093a026 | Dihydrofolate reductase | 4 |
| 8627598 | 10.1021/jm950793d | Homo sapiens | 3 |
| 8627598 | 10.1021/jm950793d | Mus musculus | 2 |
| 8627598 | 10.1021/jm950793d | Unchecked | 2 |
| 17371809 | 10.1128/aac.01454-06 | Squalene synthase | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 7310833 | 10.1021/jm00144a035 | Choline O-acetyltransferase | 1 |
| 16884311 | 10.1021/jm060490r | 2-dehydropantoate 2-reductase | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine