Compound Detail
CHEMBL1651645
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Basic Information
| ChEMBL ID | CHEMBL1651645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJUZNBIKMRHZMQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
1.96
ALogP
6
HBA
1
HBD
73.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.17 | 5.03 | 6800.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4300.0 | nM | 5.37 | Antiviral activity against HIV1 3B infected in human CEM-SS cells assessed as in... | 21499541 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escher... | 30031978 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of HIV1 reverse transcriptase | 21499541 |
| Unchecked | IC50 | = | 85000.0 | nM | 4.07 | Inhibition of HIV integrase strand transfer activity expressed in Escherichia co... | 21499541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21499541 | 10.1021/ml1002162 | Unchecked | 2 |
| 21499541 | 10.1021/ml1002162 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 21499541 | 10.1021/ml1002162 | Human immunodeficiency virus 1 | 1 |
| 21499541 | 10.1021/ml1002162 | CEM-SS | 1 |
| 21499541 | 10.1021/ml1002162 | ADMET | 1 |
| 30031978 | 10.1016/j.ejmech.2018.07.035 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine