Compound Detail
CHEMBL418686
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COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
Basic Information
| ChEMBL ID | CHEMBL418686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPRMKYXSLVKVEH-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.2
MW (Da)
5.93
ALogP
7
HBA
0
HBD
119.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.96
IC50 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.03 | 4.03 | 94000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | EC50 | = | 1100.0 | nM | 5.96 | Inhibitory concentration for cytopathicity of HIV-1 in CEM-SS cells | 9622549 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 94000.0 | nM | 4.03 | Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse trans... | 9622549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622549 | 10.1021/jm9800595 | CEM-SS | 2 |
| 9622549 | 10.1021/jm9800595 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 9622549 | 10.1021/jm9800595 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine