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Compound Detail

CHEMBL4206487

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C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206487
Phase Preclinical
Structure Type MOL
InChI Key CRYRQUNNVGZTRP-QTBKOHNUSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
6.55
ALogP
6
HBA
2
HBD
79.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37F2N5O2S
MW 569.72
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 9.43 9.345 0.4 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 9.07 8.78 0.8 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.0 8.68 1.0 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 8.75 8.69 1.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase TXK IC50 = 0.37 nM 9.43 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase TXK IC50 = 0.55 nM 9.26 Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase ITK/TSK IC50 = 0.85 nM 9.07 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase BTK IC50 = 1.01 nM 9.0 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase Tec IC50 = 1.78 nM 8.75 Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase Tec IC50 = 2.36 nM 8.63 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase ITK/TSK IC50 = 3.23 nM 8.49 Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase BTK IC50 = 4.4 nM 8.36 Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substr... 30034582

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