Compound Detail
CHEMBL3126412
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CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](NC(=O)C(F)(F)F)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
Basic Information
| ChEMBL ID | CHEMBL3126412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRIQLQAQGPPGKT-IRNRRZNASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
6.38
ALogP
8
HBA
1
HBD
97.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 300.0 | nM | 6.52 | Immunosuppressive activity in human Jurkat T cells assessed as inhibition of IL-... | 24359706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24359706 | 10.1016/j.bmc.2013.11.046 | Jurkat | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | ADMET | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | NON-PROTEIN TARGET | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | HaCaT | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | RKO | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine