Compound Detail
CHEMBL256906
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COC(=O)CCCC=C(c1cc(C)c2oc(=O)n(C)c2c1)c1cc(C)c2oc(=O)n(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL256906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CATNUJXGJPRXGC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
3.97
ALogP
8
HBA
0
HBD
96.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.66
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.66 | 6.435 | 220.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 220.0 | nM | 6.66 | Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-... | 18222088 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of HIV1 reverse transcriptase | 18222088 |
| Human immunodeficiency virus 1 | EC50 | = | 620.0 | nM | 6.21 | Antiviral activity against HIV1 RF in CEM-SS cells assessed as inhibition of vir... | 18222088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18222088 | 10.1016/j.bmcl.2007.12.015 | Human immunodeficiency virus 1 | 2 |
| 18222088 | 10.1016/j.bmcl.2007.12.015 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 18222088 | 10.1016/j.bmcl.2007.12.015 | Human immunodeficiency virus 2 | 1 |
| 18222088 | 10.1016/j.bmcl.2007.12.015 | CEM-SS | 1 |
| 18222088 | 10.1016/j.bmcl.2007.12.015 | MT4 | 1 |
| 18222088 | 10.1016/j.bmcl.2007.12.015 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine