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Compound Detail

CHEMBL3426305

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CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CC[S+]([O-])CC4)c3)n[nH]c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426305
Phase Preclinical
Structure Type MOL
InChI Key TVHDLBOMEGOWNE-SINBQTRASA-N
4
Targets
9
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.12
ALogP
5
HBA
2
HBD
98.7
PSA (Ų)
0.55
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 C25H31N5O2S
MW 465.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 5 meas. best 7.55
Ki 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 Ki 9.7 9.61 0.2 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.55 7.515 28.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 6.18 5.99 660.0 2
ADMET
CHEMBL612558
 IC50 4.7 4.61 20000.0 2
Hepatocyte
CHEMBL613289
 IC50 4.08 4.08 83000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK Ki = 0.2 nM 9.7 Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... 25844760
Tyrosine-protein kinase ITK/TSK Ki = 0.3 nM 9.52 Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... 25844760
Tyrosine-protein kinase ITK/TSK IC50 = 28.0 nM 7.55 Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... 25844760
Tyrosine-protein kinase ITK/TSK IC50 = 33.0 nM 7.48 Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... 25844760
Tyrosine-protein kinase Lck Ki = 660.0 nM 6.18 Inhibition of LCK (unknown origin) 25844760
Tyrosine-protein kinase Lck Ki = 1600.0 nM 5.8 Inhibition of LCK (unknown origin) 25844760
ADMET IC50 = 20000.0 nM 4.7 Cytotoxicity against human Jurkat T cells without TCR stimulation assessed as ce... 25844760
ADMET IC50 = 30000.0 nM 4.52 Cytotoxicity against human Jurkat T cells without TCR stimulation assessed as ce... 25844760
Hepatocyte IC50 = 83000.0 nM 4.08 Cytotoxicity against hepatocytes (unknown origin) 25844760

Literature References

PubMed DOI Target Context # Activities
25844760 10.1021/jm501998m Mus musculus 7
25844760 10.1021/jm501998m Tyrosine-protein kinase ITK/TSK 4
25844760 10.1021/jm501998m ADMET 3
25844760 10.1021/jm501998m No relevant target 3
25844760 10.1021/jm501998m Tyrosine-protein kinase Lck 2
25844760 10.1021/jm501998m Unchecked 2
25844760 10.1021/jm501998m Hepatocyte 2
25844760 10.1021/jm501998m MDCK 1
25844760 10.1021/jm501998m Molecular identity unknown 1
25844760 10.1021/jm501998m Voltage-gated inwardly rectifying potassium channel KCNH2 1
25844760 10.1021/jm501998m Plasma 1

Data from ChEMBL 36 via Core Engine