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Compound Detail

CHEMBL85752

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CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85752
Phase Preclinical
Structure Type MOL
InChI Key URQVSIAMYVDWTE-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
3.83
ALogP
7
HBA
1
HBD
69.2
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O3S
MW 451.59
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.91

Activity Summary

Ki 6 meas. best 9.48
IC50 2 meas. best 8.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 1
CHEMBL4360
 Ki 9.48 9.37 0.3 5
Jurkat
CHEMBL397
 Ki 8.96 8.96 1.1 1
PBMC
CHEMBL613107
 IC50 8.61 8.61 2.5 1
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 1 Ki = 0.33 nM 9.48 Binding affinity to MCT1 by FB assay 16455256
Monocarboxylate transporter 1 Ki = 0.3311 nM 9.48 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
Monocarboxylate transporter 1 Ki = 0.33 nM 9.48 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
Monocarboxylate transporter 1 Ki = 0.33 nM 9.48 Binding affinity to human MCT1 assessed as inhibition constant 38308950
Jurkat Ki = 1.1 nM 8.96 Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan... 7629796
Monocarboxylate transporter 1 Ki = 1.175 nM 8.93 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
PBMC IC50 = 2.455 nM 8.61 Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono... 16370372
Unchecked IC50 = 6.0 nM 8.22 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796

Literature References

PubMed DOI Target Context # Activities
16370372 10.1038/nchembio744 Monocarboxylate transporter 1 4
16455256 10.1016/j.bmcl.2006.01.024 No relevant target 2
16370372 10.1038/nchembio744 PBMC 2
16370372 10.1038/nchembio744 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL3301361 No relevant target 2
7629796 10.1021/jm00014a009 Unchecked 1
7629796 10.1021/jm00014a009 Jurkat 1
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 Cytochrome P450 2C9 1
- 10.6019/CHEMBL3301361 ADMET 1
38308950 10.1016/j.ejmech.2024.116170 Monocarboxylate transporter 1 1

Data from ChEMBL 36 via Core Engine