Compound Detail
CHEMBL487436
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Nc1ccn([C@H]2C[C@H](SS[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](CO)O2)c(=O)n1
Basic Information
| ChEMBL ID | CHEMBL487436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQPLJLNREKCTCR-ZNNLQBODSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
-0.66
ALogP
14
HBA
4
HBD
180.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 4.19 | 4.19 | 65000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 65000.0 | nM | 4.19 | Antiviral activity against HIV2 ROD in CEM/0 cells assessed as inhibition of vir... | 18556209 |
| Human immunodeficiency virus 1 | EC50 | = | 73000.0 | nM | 4.14 | Antiviral activity against HIV1 3B in CEM/0 cells assessed as inhibition of viru... | 18556209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18556209 | 10.1016/j.bmc.2008.05.065 | Human immunodeficiency virus 1 | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | Human immunodeficiency virus 2 | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine