Compound Detail
CHEMBL3233898
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Basic Information
| ChEMBL ID | CHEMBL3233898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXAQNYJIRCSOOG-LSCVHKIXSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
407.3
MW (Da)
4.56
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.81
EC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.11 | 5.11 | 7830.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of HIV-1 integrase strand transfer activity using 3'-end biotin label... | 24618511 |
| Human immunodeficiency virus 1 | EC50 | = | 7830.0 | nM | 5.11 | Antiviral activity against HIV-1 3B infected in MT4 cells assessed as inhibition... | 24618511 |
| Unchecked | IC50 | = | 17800.0 | nM | 4.75 | Inhibition of His-6-tagged HIV-1 integrase-recombinant flag-tagged LEDGF/p75 (un... | 24618511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24618511 | 10.1016/j.bmc.2014.02.012 | Unchecked | 3 |
| 24618511 | 10.1016/j.bmc.2014.02.012 | Human immunodeficiency virus 1 | 1 |
| 24618511 | 10.1016/j.bmc.2014.02.012 | MT4 | 1 |
| 24618511 | 10.1016/j.bmc.2014.02.012 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine