Compound Detail
CHEMBL63515
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COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
Basic Information
| ChEMBL ID | CHEMBL63515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNCVFLHSYVGQQA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
494.3
MW (Da)
5.72
ALogP
7
HBA
0
HBD
119.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
EC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.7 | 5.35 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | EC50 | = | 270.0 | nM | 6.57 | Inhibitory concentration for cytopathicity of HIV-1 in CEM-SS cells | 9622549 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse trans... | 9622549 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 9900.0 | nM | 5.0 | The compound is evaluated for the inhibitory against HIV -1 reverse transcriptas... | 9622549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622549 | 10.1021/jm9800595 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 9622549 | 10.1021/jm9800595 | CEM-SS | 1 |
| 9622549 | 10.1021/jm9800595 | CCRF-CEM | 1 |
| 9622549 | 10.1021/jm9800595 | Unchecked | 1 |
| 9622549 | 10.1021/jm9800595 | Human immunodeficiency virus type 1 integrase | 1 |
| 9622549 | 10.1021/jm9800595 | Human immunodeficiency virus type 1 protease | 1 |
| 9622549 | 10.1021/jm9800595 | Human immunodeficiency virus 1 nucleocapsid | 1 |
Data from ChEMBL 36 via Core Engine