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Compound Detail

CHEMBL4204572

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C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(C)(F)F)s3)nc3ccccc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204572
Phase Preclinical
Structure Type MOL
InChI Key CYGPGKKCJOVFQJ-AOVWKMQPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
5.20
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24F2N4O2S
MW 470.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 9.54 9.54 0.3 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 9.01 9.01 1.0 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.68 8.68 2.1 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.66 8.66 2.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase TXK IC50 = 0.29 nM 9.54 Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase TXK IC50 = 0.29 nM 9.54 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase Tec IC50 = 0.98 nM 9.01 Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase Tec IC50 = 0.98 nM 9.01 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase BTK IC50 = 2.11 nM 8.68 Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase BTK IC50 = 2.11 nM 8.68 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase ITK/TSK IC50 = 2.17 nM 8.66 Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase ITK/TSK IC50 = 2.17 nM 8.66 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