Compound Detail
CHEMBL3114043
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Basic Information
| ChEMBL ID | CHEMBL3114043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKKTTWJLYQNEMV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.0
MW (Da)
5.87
ALogP
6
HBA
1
HBD
73.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.22
IC50 1 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.22 | 5.22 | 6030.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.39 | 4.39 | 40300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6030.0 | nM | 5.22 | Antiviral activity against HIV-1 3B infected in human MT4 cells assessed as inhi... | 24457088 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 40300.0 | nM | 4.39 | Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p... | 24457088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24457088 | 10.1016/j.bmc.2013.12.045 | Human immunodeficiency virus 1 | 2 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | Human immunodeficiency virus 2 | 1 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | Unchecked | 1 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | MT4 | 1 |
| 24457088 | 10.1016/j.bmc.2013.12.045 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine