Compound Detail
CHEMBL4577434
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CC(C)OC(=O)OCn1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL4577434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFUZBCJPKBZPIJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.9
MW (Da)
3.65
ALogP
11
HBA
0
HBD
130.4
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.91
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1220.0 | nM | 5.91 | Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... | 30606670 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2110.0 | nM | 5.68 | Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduc... | 30606670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30606670 | 10.1016/j.bmc.2018.12.039 | Human immunodeficiency virus 1 | 3 |
| 30606670 | 10.1016/j.bmc.2018.12.039 | Unchecked | 3 |
| 30606670 | 10.1016/j.bmc.2018.12.039 | No relevant target | 3 |
| 30606670 | 10.1016/j.bmc.2018.12.039 | MT4 | 1 |
| 30606670 | 10.1016/j.bmc.2018.12.039 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine