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Compound Detail

CHEMBL4202941

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

Basic Information

ChEMBL ID CHEMBL4202941
Phase Preclinical
Structure Type MOL
InChI Key WASKPESMKKPPGO-PHYNJUQWSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
5.14
ALogP
7
HBA
3
HBD
99.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35F2N5O3S
MW 571.69
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 9.41 9.41 0.4 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 9.06 9.06 0.9 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.02 9.02 0.9 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 8.5 8.5 3.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase TXK IC50 = 0.39 nM 9.41 Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase TXK IC50 = 0.39 nM 9.41 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase ITK/TSK IC50 = 0.87 nM 9.06 Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase ITK/TSK IC50 = 0.87 nM 9.06 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase BTK IC50 = 0.95 nM 9.02 Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase BTK IC50 = 0.95 nM 9.02 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase Tec IC50 = 3.13 nM 8.5 Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase Tec IC50 = 3.13 nM 8.5 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