Compound Detail
CHEMBL425252
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Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
Basic Information
| ChEMBL ID | CHEMBL425252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWIADYZPOWUWEW-XVFCMESISA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.2
MW (Da)
-2.33
ALogP
11
HBA
6
HBD
223.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
EC50 1 meas. best 4.06
Kd 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.3 | 4.65 | 5000.0 | 2 |
| 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase CHEMBL3091270 | Kd | 4.12 | 4.12 | 75000.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory concentration at which there is accumulation of UDP-[3H]-GlcNAc in th... | 8709123 |
| 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Kd | = | 75000.0 | nM | 4.12 | Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance m... | 24157367 |
| P2Y purinoceptor 6 | EC50 | = | 88000.0 | nM | 4.06 | Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells as... | 16942026 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | The compound was tested for inhibition of the rate of UDP-[3H]-GlcNAc import int... | 8709123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23509611 | 10.1039/c2md20175e | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | 4 |
| 17101674 | 10.1128/aac.00400-06 | Unchecked | 3 |
| 8709123 | 10.1021/jm960175c | Unchecked | 2 |
| 2061926 | 10.1021/jm00110a019 | Ribonucleoside-diphosphate reductase RR1 | 2 |
| 16942026 | 10.1021/jm060485n | P2Y purinoceptor 6 | 2 |
| 16942026 | 10.1021/jm060485n | P2Y purinoceptor 2 | 1 |
| 16942026 | 10.1021/jm060485n | P2Y purinoceptor 4 | 1 |
| 24157367 | 10.1016/j.bmcl.2013.09.101 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | 1 |
Data from ChEMBL 36 via Core Engine