Compound Detail
CHEMBL5591218
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Basic Information
| ChEMBL ID | CHEMBL5591218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAFGBTAISMWIEI-UXBLZVDNSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
1.64
ALogP
6
HBA
2
HBD
124.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.5
IC50 1 meas. best 7.6
Ki 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyprotein P1234 CHEMBL4295622 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Polyprotein P1234 CHEMBL4295622 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| Chikungunya virus CHEMBL4296563 | EC50 | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyprotein P1234 | IC50 | = | 25.12 | nM | 7.6 | Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extrac... | 39235978 |
| Polyprotein P1234 | Ki | = | 63.1 | nM | 7.2 | Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted fro... | 39235978 |
| Chikungunya virus | EC50 | = | 316.23 | nM | 6.5 | Antiviral activity against CHIKV expressing 181/25-nLuc-capsid infected in human... | 39235978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39235978 | 10.1021/acs.jmedchem.4c01346 | Polyprotein P1234 | 3 |
| 39235978 | 10.1021/acs.jmedchem.4c01346 | Chikungunya virus | 1 |
| 39235978 | 10.1021/acs.jmedchem.4c01346 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine