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Compound Detail

CHEMBL5934963

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CCC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3[nH]cnc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5934963
Phase Preclinical
Structure Type MOL
InChI Key LVQAGIXEFVAFEO-GOSISDBHSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
2.71
ALogP
10
HBA
3
HBD
135.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N7O5
MW 511.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.34

Activity Summary

IC50 7 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.71 7.71 19.6 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.84 6.84 144.0 2
Focal adhesion kinase 1
CHEMBL2695
 IC50 5.94 5.94 1150.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.84 5.84 1450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 19.6 nM 7.71 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 19.6 nM 7.71 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 144.0 nM 6.84 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 144.0 nM 6.84 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 1150.0 nM 5.94 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 1450.0 nM 5.84 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 1450.0 nM 5.84 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -

Data from ChEMBL 36 via Core Engine