Compound Detail
CHEMBL141323
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CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
Basic Information
| ChEMBL ID | CHEMBL141323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQIVXEWXTMECEL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.4
MW (Da)
6.16
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.55
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| CEM-SS CHEMBL614548 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the templ... | 10579849 |
| CEM-SS | EC50 | = | 2800.0 | nM | 5.55 | 50% inhibitory concentration for cytopathicity of HIV-1 RF in CEM-SS cells. | 10579849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579849 | 10.1021/jm990343b | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 10579849 | 10.1021/jm990343b | CEM-SS | 1 |
| 10579849 | 10.1021/jm990343b | CCRF-CEM | 1 |
| 10579849 | 10.1021/jm990343b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine