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Compound Detail

CHEMBL5757288

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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3[nH]cnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5757288
Phase Preclinical
Structure Type MOL
InChI Key IZLUBQPWEKVIDI-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
3.77
ALogP
10
HBA
4
HBD
144.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N7O5
MW 517.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.08

Activity Summary

IC50 16 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 9.39 9.39 0.4 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.19 7.7333 0.7 6
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.87 8.87 1.4 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.68 6.68 208.0 3
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.56 6.56 274.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 0.41 nM 9.39 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 0.41 nM 9.39 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 0.65 nM 9.19 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 0.65 nM 9.19 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 0.65 nM 9.19 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 1.35 nM 8.87 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 1.35 nM 8.87 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Epidermal growth factor receptor IC50 = 208.0 nM 6.68 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Epidermal growth factor receptor IC50 = 208.0 nM 6.68 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Epidermal growth factor receptor IC50 = 208.0 nM 6.68 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 274.0 nM 6.56 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 274.0 nM 6.56 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 274.0 nM 6.56 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 324.0 nM 6.49 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 675.0 nM 6.17 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 675.0 nM 6.17 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -

Data from ChEMBL 36 via Core Engine