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Compound Detail

CHEMBL3426302

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CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCCS(=O)(=O)C4)c3)n[nH]c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426302
Phase Preclinical
Structure Type MOL
InChI Key VQAXOIUGIWGEFE-WBPHRXDCSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
3.79
ALogP
6
HBA
2
HBD
109.7
PSA (Ų)
0.58
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 C25H31N5O3S
MW 481.62
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 7.44
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 9.145 0.2 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.44 6.985 36.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 6.62 6.235 240.0 2
ADMET
CHEMBL612558
 IC50 4.7 4.53 20000.0 2

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 = 2.6 nM 8.59 Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... 25844760
Tyrosine-protein kinase ITK/TSK IC50 = 36.0 nM 7.44 Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... 25844760
Tyrosine-protein kinase Lck Ki = 240.0 nM 6.62 Inhibition of LCK (unknown origin) 25844760
Tyrosine-protein kinase ITK/TSK IC50 = 295.0 nM 6.53 Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... 25844760
Tyrosine-protein kinase Lck Ki = 1400.0 nM 5.85 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 = 44000.0 nM 4.36 Cytotoxicity against human Jurkat T cells without TCR stimulation assessed as ce... 25844760

Literature References

PubMed DOI Target Context # Activities
25844760 10.1021/jm501998m Tyrosine-protein kinase ITK/TSK 4
25844760 10.1021/jm501998m ADMET 2
25844760 10.1021/jm501998m Tyrosine-protein kinase Lck 2
25844760 10.1021/jm501998m Unchecked 2
25844760 10.1021/jm501998m No relevant target 2

Data from ChEMBL 36 via Core Engine