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Compound Detail

CHEMBL3298369

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CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298369
Phase Preclinical
Structure Type MOL
InChI Key CZAHTSYZRWGJOH-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.03
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.28

Activity Summary

Ki 7 meas. best 8.52
IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 Ki 8.52 7.61 3.0 4
Aurora kinase A
CHEMBL4722
 Ki 7.27 6.815 54.0 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.39 6.39 410.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK Ki = 3.0 nM 8.52 Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... 24918870
Tyrosine-protein kinase ITK/TSK Ki = 3.0 nM 8.52 Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... 25844760
Aurora kinase A Ki = 54.0 nM 7.27 Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... 24918870
Tyrosine-protein kinase ITK/TSK Ki = 200.0 nM 6.7 Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... 24918870
Tyrosine-protein kinase ITK/TSK Ki = 200.0 nM 6.7 Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... 25844760
Tyrosine-protein kinase ITK/TSK IC50 = 410.0 nM 6.39 Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp... 24918870
Tyrosine-protein kinase ITK/TSK IC50 = 410.0 nM 6.39 Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... 25844760
Aurora kinase A Ki = 440.0 nM 6.36 Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... 24918870
Tyrosine-protein kinase Lck Ki = 1400.0 nM 5.85 Inhibition of LCK (unknown origin) 25844760

Literature References

PubMed DOI Target Context # Activities
24918870 10.1021/jm500550e No relevant target 4
24918870 10.1021/jm500550e Tyrosine-protein kinase ITK/TSK 3
25844760 10.1021/jm501998m Tyrosine-protein kinase ITK/TSK 3
24918870 10.1021/jm500550e Unchecked 2
24918870 10.1021/jm500550e Aurora kinase A 2
25844760 10.1021/jm501998m Tyrosine-protein kinase Lck 1
25844760 10.1021/jm501998m Unchecked 1

Data from ChEMBL 36 via Core Engine