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Compound Detail

CHEMBL5786294

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CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5786294
Phase Preclinical
Structure Type MOL
InChI Key MQSCGRDOQBVIMP-UHFFFAOYSA-N
5
Targets
14
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 -1.28

Activity Summary

IC50 14 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 8.57 8.57 2.7 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.36 8.105 4.4 6
Focal adhesion kinase 1
CHEMBL2695
 IC50 7.61 7.61 24.6 3
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.35 6.35 447.0 2
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 6.15 6.15 714.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 2.7 nM 8.57 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 2.7 nM 8.57 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 4.36 nM 8.36 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 4.36 nM 8.36 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 4.36 nM 8.36 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 14.1 nM 7.85 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 14.1 nM 7.85 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 14.1 nM 7.85 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 24.6 nM 7.61 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 24.6 nM 7.61 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 24.6 nM 7.61 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 447.0 nM 6.35 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase ITK/TSK IC50 = 447.0 nM 6.35 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Mitogen-activated protein kinase 3 IC50 = 714.0 nM 6.15 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -

Data from ChEMBL 36 via Core Engine