Compound Detail
CHEMBL224516
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Basic Information
| ChEMBL ID | CHEMBL224516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNJMKXNEZVZYHV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
5.97
ALogP
4
HBA
1
HBD
43.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
EC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.92 | 5.76 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 90.0 | nM | 7.05 | Inhibition of HIV1 RT | 16279773 |
| Human immunodeficiency virus 1 | EC50 | = | 750.0 | nM | 6.12 | Inhibition of HIV1-3B replication in C8166 cells | 16279773 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of HIV1 RT V106A mutant | 16279773 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of HIV1 RT K103N mutant | 16279773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279773 | 10.1021/jm050257d | Human immunodeficiency virus type 1 reverse transcriptase | 5 |
| 16279773 | 10.1021/jm050257d | Unchecked | 2 |
| 16279773 | 10.1021/jm050257d | C8166 | 1 |
| 16279773 | 10.1021/jm050257d | Human immunodeficiency virus 1 | 1 |
| 16279773 | 10.1021/jm050257d | NSO | 1 |
| 16279773 | 10.1021/jm050257d | Daudi | 1 |
| 16279773 | 10.1021/jm050257d | NIH3T3 | 1 |
| 16279773 | 10.1021/jm050257d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine