Compound Detail
CHEMBL4073058
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O=C(NCc1cc(F)ccc1F)c1c(Nc2ccc(-c3ccccc3)cc2)[nH]c(=O)n(O)c1=O
Basic Information
| ChEMBL ID | CHEMBL4073058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNVJFCVWTLDRCD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
3.39
ALogP
6
HBA
4
HBD
116.2
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.3 | 6.16 | 50.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant full length HIV1 reverse transcriptase RNase H domain ... | 28525279 |
| Human immunodeficiency virus 1 | EC50 | = | 3700.0 | nM | 5.43 | Antiviral activity against HIV1 infected in CD4/CXCR4/CCR5 expressing human P4R5... | 28525279 |
| Unchecked | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of recombinant full length HIV1 reverse transcriptase polymerase doma... | 28525279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28525279 | 10.1021/acs.jmedchem.7b00440 | Unchecked | 5 |
| 28525279 | 10.1021/acs.jmedchem.7b00440 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine