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Compound Detail

CHEMBL4218914

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C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN4CCOCC4)ccc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218914
Phase Preclinical
Structure Type MOL
InChI Key PWBFGGSRGAQQKP-LBLBPIOVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
4.86
ALogP
7
HBA
1
HBD
79.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31F2N5O3S
MW 555.65
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 9.17 9.17 0.7 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.82 8.82 1.5 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 8.64 8.64 2.3 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.59 8.59 2.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase TXK IC50 = 0.67 nM 9.17 Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase TXK IC50 = 0.67 nM 9.17 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase ITK/TSK IC50 = 1.52 nM 8.82 Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase ITK/TSK IC50 = 1.52 nM 8.82 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase Tec IC50 = 2.27 nM 8.64 Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase Tec IC50 = 2.27 nM 8.64 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase BTK IC50 = 2.59 nM 8.59 Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase BTK IC50 = 2.59 nM 8.59 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