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Compound Detail

CHEMBL4210857

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C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C#N)cc3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210857
Phase Preclinical
Structure Type MOL
InChI Key WFTDUNFLISNELR-QABJAWOTSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
5.42
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N6O2
MW 538.70
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 9.33 9.33 0.5 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.87 8.87 1.3 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.82 8.82 1.5 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 8.37 8.37 4.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase TXK IC50 = 0.47 nM 9.33 Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase TXK IC50 = 0.47 nM 9.33 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase BTK IC50 = 1.34 nM 8.87 Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase BTK IC50 = 1.34 nM 8.87 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase ITK/TSK IC50 = 1.5 nM 8.82 Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase ITK/TSK IC50 = 1.5 nM 8.82 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase Tec IC50 = 4.32 nM 8.37 Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase Tec IC50 = 4.32 nM 8.37 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -

Literature References

PubMed DOI Target Context # Activities
30034582 10.1021/acsmedchemlett.8b00178 Tyrosine-protein kinase ITK/TSK 1
30034582 10.1021/acsmedchemlett.8b00178 Tyrosine-protein kinase TXK 1
30034582 10.1021/acsmedchemlett.8b00178 Tyrosine-protein kinase BTK 1
30034582 10.1021/acsmedchemlett.8b00178 Tyrosine-protein kinase Tec 1

Data from ChEMBL 36 via Core Engine