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Compound Detail

CHEMBL5756241

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CN([C@@H]1c2ccccc2C[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]cnc12)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5756241
Phase Preclinical
Structure Type MOL
InChI Key ISTZHZXTQPIAHZ-ILBGXUMGSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

596.7
MW (Da)
2.84
ALogP
11
HBA
2
HBD
150.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N6O7S
MW 596.67
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.80

Activity Summary

IC50 9 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.7 6.58 198.0 6
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.42 6.42 377.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 198.0 nM 6.7 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 198.0 nM 6.7 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 198.0 nM 6.7 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 345.0 nM 6.46 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 345.0 nM 6.46 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Tyrosine-protein kinase BTK IC50 = 345.0 nM 6.46 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 377.0 nM 6.42 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 377.0 nM 6.42 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -
Focal adhesion kinase 1 IC50 = 377.0 nM 6.42 Inhibitive Activities Against BTK wt, BTK(C481S), BMX, FAK, ITK, EGFR wt Kinases... -

Data from ChEMBL 36 via Core Engine