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Compound Detail

CHEMBL5999061

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

Basic Information

ChEMBL ID CHEMBL5999061
Phase Preclinical
Structure Type MOL
InChI Key WZLQKELQHIYATN-GOSISDBHSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
2.49
ALogP
10
HBA
3
HBD
135.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N7O5
MW 509.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.07

Activity Summary

IC50 9 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 8.77 8.77 1.7 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.5 8.5 3.2 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.4 7.4 39.6 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.46 6.46 345.0 2
Focal adhesion kinase 1
CHEMBL2695
 IC50 5.91 5.91 1236.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 1.69 nM 8.77 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 1.69 nM 8.77 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 3.17 nM 8.5 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 3.17 nM 8.5 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 39.6 nM 7.4 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 39.6 nM 7.4 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Epidermal growth factor receptor IC50 = 345.0 nM 6.46 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Epidermal growth factor receptor IC50 = 345.0 nM 6.46 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 1236.0 nM 5.91 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -

Data from ChEMBL 36 via Core Engine