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Compound Detail

CHEMBL205526

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CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205526
Phase Preclinical
Structure Type MOL
InChI Key SJZYZYMKFRJDEE-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.64
ALogP
7
HBA
1
HBD
64.2
PSA (Ų)
0.30
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 C25H28N2O3S2
MW 468.64
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.02

Activity Summary

Ki 8 meas. best 10.1
IC50 7 meas. best 9.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 1
CHEMBL4360
 Ki 10.1 9.642 0.1 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.63 9.295 0.2 2
PBMC
CHEMBL613107
 IC50 9.63 9.63 0.2 1
T-cell
CHEMBL614309
 IC50 9.39 9.2467 0.4 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.3 6.3 500.0 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
 Ki 5.4 5.4 3981.1 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 5.1 5.1 7943.3 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 Ki 5.1 5.1 7943.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 58.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 33.0 mL.min-1.g-1 Homo sapiens
Fu 0.001 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 1 Ki = 0.08 nM 10.1 Binding affinity to MCT1 by SPA 16455256
PBMC IC50 = 0.2344 nM 9.63 Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono... 16370372
NON-PROTEIN TARGET IC50 = 0.2344 nM 9.63 Antiproliferative activity against human T cells assessed as inhibition of PMA-i... 16370372
Monocarboxylate transporter 1 Ki = 0.2754 nM 9.56 Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3... 16370372
Monocarboxylate transporter 1 Ki = 0.28 nM 9.55 Binding affinity to MCT1 by FB assay 16455256
Monocarboxylate transporter 1 Ki = 0.302 nM 9.52 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
T-cell IC50 = 0.4074 nM 9.39 Increase in intracellular lactate production in PMA-ionomycin stimulated human T... 16370372
T-cell IC50 = 0.6457 nM 9.19 Inhibition of DNA synthesis in PMA-ionomycin stimulated human T cells after 4 hr... 16370372
T-cell IC50 = 0.6918 nM 9.16 Reduction in extracellular lactate production in PMA-ionomycin stimulated human ... 16370372
NON-PROTEIN TARGET IC50 = 1.1 nM 8.96 Antiproliferative activity against human KIT225 cells assessed as inhibition of ... 16370372
Cytochrome P450 2C9 IC50 = 500.0 nM 6.3 Inhibition of CYP2C9 16455256
Calcium/calmodulin-dependent protein kinase type II subunit beta Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-activated protein kinase 2 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
16370372 10.1038/nchembio744 T-cell 8
16370372 10.1038/nchembio744 NON-PROTEIN TARGET 7
16370372 10.1038/nchembio744 Monocarboxylate transporter 1 4
16370372 10.1038/nchembio744 HUVEC 4
16370372 10.1038/nchembio744 THP-1 2
16370372 10.1038/nchembio744 Rattus norvegicus 2
- 10.6019/CHEMBL3301361 ADMET 2
16370372 10.1038/nchembio744 T-24 2
16370372 10.1038/nchembio744 PANC-1 2
16370372 10.1038/nchembio744 ZR-75-1 2
16370372 10.1038/nchembio744 SW480 2
16370372 10.1038/nchembio744 HT-29 2
16370372 10.1038/nchembio744 K562 2
16370372 10.1038/nchembio744 HEK293 2
16455256 10.1016/j.bmcl.2006.01.024 Monocarboxylate transporter 1 2
16370372 10.1038/nchembio744 PBMC 2
16455256 10.1016/j.bmcl.2006.01.024 No relevant target 2
16455256 10.1016/j.bmcl.2006.01.024 Plasma 1
38308950 10.1016/j.ejmech.2024.116170 Monocarboxylate transporter 1 1
16455256 10.1016/j.bmcl.2006.01.024 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine