Compound Detail
CHEMBL431431
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Basic Information
| ChEMBL ID | CHEMBL431431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZTOZJKZUJLUAM-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
400.3
MW (Da)
4.56
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.81 | 6.35 | 154.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.62 | 5.81 | 240.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 6.15 | 6.15 | 701.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 16.0 | nM | 7.8 | Inhibition of PHA-induced IL2 production in human Jurkat T lymphocytes | 18835179 |
| Human immunodeficiency virus 1 | IC50 | = | 154.0 | nM | 6.81 | Inhibition of concanavalin A (con A)-induced proliferation of human peripheral b... | 10956206 |
| Unchecked | IC50 | = | 240.0 | nM | 6.62 | Inhibition of CRAC channel-mediated calcium influx in human Jurkat cells | 18835179 |
| Homo sapiens | IC50 | = | 701.0 | nM | 6.15 | Inhibition of interleukin-2 (IL-2) synthesis in human whole blood stimulated by ... | 10956206 |
| Human immunodeficiency virus 1 | IC50 | = | 1279.0 | nM | 5.89 | Inhibition of concanavalin A (con A)-induced proliferation of rat peripheral blo... | 10956206 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of VOC channel-mediated calcium influx in mouse PC12-h5 cells | 18835179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18835179 | 10.1016/j.bmc.2008.09.047 | Unchecked | 3 |
| 10956206 | 10.1021/jm990615a | Human immunodeficiency virus 1 | 2 |
| 10956206 | 10.1021/jm990615a | Homo sapiens | 2 |
| 18835179 | 10.1016/j.bmc.2008.09.047 | Jurkat | 1 |
| 18835179 | 10.1016/j.bmc.2008.09.047 | Mus musculus | 1 |
| 18835179 | 10.1016/j.bmc.2008.09.047 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine