Compound Detail
CHEMBL231470
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COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2onc(OC)c2c1
Basic Information
| ChEMBL ID | CHEMBL231470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHCMWDPILYOZGF-OCKHKDLRSA-N |
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
5.02
ALogP
8
HBA
0
HBD
97.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.7
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.7 | 7.55 | 20.0 | 4 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
| T1/2 | 0.05767 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against HIV1 3B in human MT4 cells by XTT assay | 17803290 |
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... | 18952324 |
| Human immunodeficiency virus 1 | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HIV1 RF in human CEM-SS cells by XTT assay | 17803290 |
| Human immunodeficiency virus 1 | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HIV1 RF infected in human CEM-SS cells assessed as in... | 18952324 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 910.0 | nM | 6.04 | Inhibition of HIV1 reverse transcriptase | 17803290 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 910.0 | nM | 6.04 | Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation o... | 18952324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus 1 | 2 |
| 18952324 | 10.1016/j.ejmech.2008.09.013 | Human immunodeficiency virus 1 | 2 |
| 18952324 | 10.1016/j.ejmech.2008.09.013 | ADMET | 2 |
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus 2 | 1 |
| 17803290 | 10.1021/jm070382k | CEM-SS | 1 |
| 17803290 | 10.1021/jm070382k | MT4 | 1 |
| 17803290 | 10.1021/jm070382k | Plasma | 1 |
| 18952324 | 10.1016/j.ejmech.2008.09.013 | CEM-SS | 1 |
| 18952324 | 10.1016/j.ejmech.2008.09.013 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 18952324 | 10.1016/j.ejmech.2008.09.013 | MT4 | 1 |
| 18952324 | 10.1016/j.ejmech.2008.09.013 | Plasma | 1 |
| 18952324 | 10.1016/j.ejmech.2008.09.013 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine