Compound Detail
CHEMBL2013079
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Basic Information
| ChEMBL ID | CHEMBL2013079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXLULCMFZZNMDQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
1.76
ALogP
5
HBA
3
HBD
79.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Aorta CHEMBL613606 | IC50 | 4.54 | 4.29 | 29000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against HIV1 931N101 infected in human SupT1 cells assessed a... | 34839157 |
| Aorta | IC50 | = | 29000.0 | nM | 4.54 | Vasodilating activity in Wistar rat aortic rings assessed as reduction in phenyl... | 31673316 |
| Aorta | IC50 | = | 91000.0 | nM | 4.04 | Vasodilating activity in Wistar rat aortic rings assessed as reduction in KCl-in... | 31673316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31673316 | 10.1039/C9MD00108E | Aorta | 4 |
| 22410248 | 10.1016/j.bmc.2012.02.036 | NON-PROTEIN TARGET | 3 |
| 34839157 | 10.1016/j.bmc.2021.116526 | Human immunodeficiency virus 1 | 2 |
| 31673316 | 10.1039/C9MD00108E | MM1.S | 1 |
| 34839157 | 10.1016/j.bmc.2021.116526 | Unchecked | 1 |
| 34839157 | 10.1016/j.bmc.2021.116526 | SUP-T1 | 1 |
| 31673316 | 10.1039/C9MD00108E | Kinesin-like protein KIF11 | 1 |
| 31673316 | 10.1039/C9MD00108E | Unchecked | 1 |
| 31673316 | 10.1039/C9MD00108E | MCF7 | 1 |
| 31673316 | 10.1039/C9MD00108E | HCT-116 | 1 |
| 31673316 | 10.1039/C9MD00108E | A549 | 1 |
| 22410248 | 10.1016/j.bmc.2012.02.036 | OVCAR-3 | 1 |
| 22410248 | 10.1016/j.bmc.2012.02.036 | HT-29 | 1 |
| 22410248 | 10.1016/j.bmc.2012.02.036 | U-251 | 1 |
| 22410248 | 10.1016/j.bmc.2012.02.036 | 786-0 | 1 |
| 22410248 | 10.1016/j.bmc.2012.02.036 | NCI-H460 | 1 |
| 22410248 | 10.1016/j.bmc.2012.02.036 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine