Compound Detail
CHEMBL110610
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COC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1
Basic Information
| ChEMBL ID | CHEMBL110610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTXLKUASBPHAEE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
3.80
ALogP
10
HBA
0
HBD
144.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.16
IC50 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.16 | 6.12 | 700.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2067 | hr | Rattus norvegicus |
| T1/2 | 0.2067 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rC)-oligo)dG) as tem... | 19775161 |
| Human immunodeficiency virus 1 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against HIV1 RF infected in human CEM-SS cells assessed as in... | 19775161 |
| Human immunodeficiency virus 1 | EC50 | = | 800.0 | nM | 6.1 | Effective concentration required to inhibit cytopathicity of HIV-1(IIIB) in MT-4... | 15163195 |
| Human immunodeficiency virus 1 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19775161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19775161 | 10.1021/jm901167t | Human immunodeficiency virus 1 | 2 |
| 15163195 | 10.1021/jm049916x | Human immunodeficiency virus 1 | 1 |
| 15163195 | 10.1021/jm049916x | Human immunodeficiency virus 2 | 1 |
| 15163195 | 10.1021/jm049916x | MT4 | 1 |
| 15163195 | 10.1021/jm049916x | Rattus norvegicus | 1 |
| 19775161 | 10.1021/jm901167t | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 19775161 | 10.1021/jm901167t | Human immunodeficiency virus 2 | 1 |
| 19775161 | 10.1021/jm901167t | CEM-SS | 1 |
| 19775161 | 10.1021/jm901167t | MT4 | 1 |
| 19775161 | 10.1021/jm901167t | Plasma | 1 |
Data from ChEMBL 36 via Core Engine