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Compound Detail

CHEMBL205807

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CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205807
Phase Preclinical
Structure Type MOL
InChI Key UHNVWCCKBJDIGZ-MRXNPFEDSA-N
6
Targets
10
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
2.70
ALogP
7
HBA
2
HBD
100.3
PSA (Ų)
0.46
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 C25H28N4O4S
MW 480.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

IC50 7 meas. best 9.04
Ki 3 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 1
CHEMBL4360
 Ki 9.1 8.6 0.8 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.04 9.04 0.9 1
PBMC
CHEMBL613107
 IC50 9.04 9.04 0.9 1
T-cell
CHEMBL614309
 IC50 8.81 8.5533 1.5 3
Cytochrome P450 3A4
CHEMBL340
 IC50 6.0 6.0 1000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 107.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 1 Ki = 0.79 nM 9.1 Binding affinity to MCT1 by SPA 16455256
PBMC IC50 = 0.912 nM 9.04 Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono... 16370372
NON-PROTEIN TARGET IC50 = 0.912 nM 9.04 Antiproliferative activity against human T cells assessed as inhibition of PMA-i... 16370372
T-cell IC50 = 1.549 nM 8.81 Increase in intracellular lactate production in PMA-ionomycin stimulated human T... 16370372
Monocarboxylate transporter 1 Ki = 3.162 nM 8.5 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
T-cell IC50 = 3.311 nM 8.48 Inhibition of DNA synthesis in PMA-ionomycin stimulated human T cells after 4 hr... 16370372
T-cell IC50 = 4.266 nM 8.37 Reduction in extracellular lactate production in PMA-ionomycin stimulated human ... 16370372
Monocarboxylate transporter 1 Ki = 6.31 nM 8.2 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
Cytochrome P450 3A4 IC50 = 1000.0 nM 6.0 Inhibition of CYP3A4 16455256
Cytochrome P450 2C9 IC50 = 1400.0 nM 5.85 Inhibition of CYP2C9 16455256

Literature References

PubMed DOI Target Context # Activities
16370372 10.1038/nchembio744 T-cell 3
- 10.6019/CHEMBL3301361 ADMET 3
16370372 10.1038/nchembio744 Monocarboxylate transporter 1 2
16455256 10.1016/j.bmcl.2006.01.024 Hepatocyte 1
16455256 10.1016/j.bmcl.2006.01.024 Cytochrome P450 2C9 1
16455256 10.1016/j.bmcl.2006.01.024 No relevant target 1
16455256 10.1016/j.bmcl.2006.01.024 Monocarboxylate transporter 1 1
16455256 10.1016/j.bmcl.2006.01.024 Cytochrome P450 3A4 1
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