Compound Detail
CHEMBL4640425
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C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N.N
Basic Information
| ChEMBL ID | CHEMBL4640425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGJXDDFPUZREMR-BQTMTNBUSA-N |
| Parent Compound | CHEMBL4651197 |
| Active Moiety | CHEMBL4651197 |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
599.4
MW (Da)
-0.92
ALogP
12
HBA
7
HBD
254.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.24
Ki 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Eukaryotic translation initiation factor 4E CHEMBL6148 | Kd | 6.24 | 6.24 | 570.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.85 | hr | Bos taurus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| m7GpppX diphosphatase | Ki | = | 410.0 | nM | 6.39 | Inhibition of human DcpS using pyrene labeled 7-methylguanosine triphosphate as ... | 32362385 |
| Eukaryotic translation initiation factor 4E | Kd | = | 570.0 | nM | 6.24 | Displacement of pyrene-labeled 7-methylguanosine-pentaphosphate probe from murin... | 32362385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32362385 | 10.1016/j.bmc.2020.115523 | ADMET | 3 |
| 32362385 | 10.1016/j.bmc.2020.115523 | Eukaryotic translation initiation factor 4E | 2 |
| 32362385 | 10.1016/j.bmc.2020.115523 | m7GpppX diphosphatase | 2 |
| 32362385 | 10.1016/j.bmc.2020.115523 | No relevant target | 1 |
| 32362385 | 10.1016/j.bmc.2020.115523 | Adenosine 5'-monophosphoramidase HINT1 | 1 |
Data from ChEMBL 36 via Core Engine