Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL383669

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383669
Phase Preclinical
Structure Type MOL
InChI Key TVCYDCHGXOKBEG-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.26
ALogP
6
HBA
0
HBD
64.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F3N3O3S
MW 493.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.38

Activity Summary

IC50 5 meas. best 8.54
Ki 3 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.54 8.54 2.9 1
PBMC
CHEMBL613107
 IC50 8.54 8.54 2.9 1
T-cell
CHEMBL614309
 IC50 8.48 8.25 3.3 3
Monocarboxylate transporter 1
CHEMBL4360
 Ki 8.26 8.2567 5.5 3

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 150.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBMC IC50 = 2.884 nM 8.54 Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono... 16370372
NON-PROTEIN TARGET IC50 = 2.884 nM 8.54 Antiproliferative activity against human T cells assessed as inhibition of PMA-i... 16370372
T-cell IC50 = 3.311 nM 8.48 Increase in intracellular lactate production in PMA-ionomycin stimulated human T... 16370372
T-cell IC50 = 5.37 nM 8.27 Reduction in extracellular lactate production in PMA-ionomycin stimulated human ... 16370372
Monocarboxylate transporter 1 Ki = 5.5 nM 8.26 Binding affinity to MCT1 by FB assay 16455256
Monocarboxylate transporter 1 Ki = 5.495 nM 8.26 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
Monocarboxylate transporter 1 Ki = 5.623 nM 8.25 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
T-cell IC50 = 10.0 nM 8.0 Inhibition of DNA synthesis in PMA-ionomycin stimulated human T cells after 4 hr... 16370372

Literature References

PubMed DOI Target Context # Activities
16370372 10.1038/nchembio744 T-cell 3
16370372 10.1038/nchembio744 Monocarboxylate transporter 1 2
16455256 10.1016/j.bmcl.2006.01.024 Monocarboxylate transporter 1 1
16455256 10.1016/j.bmcl.2006.01.024 Hepatocyte 1
16455256 10.1016/j.bmcl.2006.01.024 No relevant target 1
16370372 10.1038/nchembio744 PBMC 1
16370372 10.1038/nchembio744 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/CHEMBL3301361 ADMET 1

Data from ChEMBL 36 via Core Engine