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Compound Detail

CHEMBL4219011

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C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(NC)c4)s3)nc3ccccc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4219011
Phase Preclinical
Structure Type MOL
InChI Key QPIYIWYNEVEBBY-LBLBPIOVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
5.19
ALogP
7
HBA
2
HBD
92.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6O2S
MW 512.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 9.8 9.8 0.2 2
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 9.74 9.74 0.2 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 9.39 9.39 0.4 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.34 9.34 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Tec IC50 = 0.16 nM 9.8 Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase Tec IC50 = 0.16 nM 9.8 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase TXK IC50 = 0.18 nM 9.74 Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase TXK IC50 = 0.18 nM 9.74 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase ITK/TSK IC50 = 0.41 nM 9.39 Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase ITK/TSK IC50 = 0.41 nM 9.39 Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... -
Tyrosine-protein kinase BTK IC50 = 0.46 nM 9.34 Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substr... 30034582
Tyrosine-protein kinase BTK IC50 = 0.46 nM 9.34 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