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Compound Detail

CHEMBL6024270

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

Basic Information

ChEMBL ID CHEMBL6024270
Phase Preclinical
Structure Type MOL
InChI Key OKKLVTXFDLVHSC-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
3.99
ALogP
10
HBA
4
HBD
144.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7O5
MW 519.56
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.32

Activity Summary

IC50 7 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.33 7.33 46.4 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.05 7.05 88.8 2
Focal adhesion kinase 1
CHEMBL2695
 IC50 5.95 5.95 1130.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.89 5.89 1290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 46.4 nM 7.33 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 46.4 nM 7.33 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 88.8 nM 7.05 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 88.8 nM 7.05 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 1130.0 nM 5.95 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 1290.0 nM 5.89 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 1290.0 nM 5.89 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -

Data from ChEMBL 36 via Core Engine