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Compound Detail

CHEMBL6063102

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c1cc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3[nH]cnc23)c2[nH]ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6063102
Phase Preclinical
Structure Type MOL
InChI Key PFBJFDODKFDMGH-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
4.13
ALogP
9
HBA
4
HBD
131.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N7O4
MW 487.52
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.99

Activity Summary

IC50 9 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.2 6.835 62.8 6
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.59 6.59 257.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 62.8 nM 7.2 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 62.8 nM 7.2 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 62.8 nM 7.2 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 257.0 nM 6.59 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 257.0 nM 6.59 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 257.0 nM 6.59 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 342.0 nM 6.47 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 342.0 nM 6.47 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 342.0 nM 6.47 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -

Data from ChEMBL 36 via Core Engine