Compound Detail
CHEMBL1221551
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CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC=CC3)c(Cc3ccccc3C(F)(F)F)sc21
Basic Information
| ChEMBL ID | CHEMBL1221551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJLFUNORNMJNSV-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.04
ALogP
6
HBA
0
HBD
64.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.32
Ki 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 8.47 | 8.22 | 3.4 | 2 |
| T-cell CHEMBL614309 | IC50 | 8.32 | 8.08 | 4.8 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | Ki | = | 3.388 | nM | 8.47 | Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... | 16370372 |
| T-cell | IC50 | = | 4.786 | nM | 8.32 | Increase in intracellular lactate production in PMA-ionomycin stimulated human T... | 16370372 |
| T-cell | IC50 | = | 10.23 | nM | 7.99 | Reduction in extracellular lactate production in PMA-ionomycin stimulated human ... | 16370372 |
| Monocarboxylate transporter 1 | Ki | = | 10.72 | nM | 7.97 | Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... | 16370372 |
| T-cell | IC50 | = | 11.75 | nM | 7.93 | Inhibition of DNA synthesis in PMA-ionomycin stimulated human T cells after 4 hr... | 16370372 |
| PBMC | IC50 | = | 12.02 | nM | 7.92 | Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono... | 16370372 |
| NON-PROTEIN TARGET | IC50 | = | 12.02 | nM | 7.92 | Antiproliferative activity against human T cells assessed as inhibition of PMA-i... | 16370372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16370372 | 10.1038/nchembio744 | T-cell | 3 |
| 16370372 | 10.1038/nchembio744 | Monocarboxylate transporter 1 | 2 |
| 16370372 | 10.1038/nchembio744 | PBMC | 1 |
| 16370372 | 10.1038/nchembio744 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine