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Compound Detail

CHEMBL1916897

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Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916897
Phase Preclinical
Structure Type MOL
InChI Key HTKJLSGFOXVZRI-AATRIKPKSA-N
6
Targets
10
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names

Molecular Properties

466.9
MW (Da)
4.81
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClFN6O
MW 466.95
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

IC50 10 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.59 8.495 2.6 2
Epidermal growth factor receptor
CHEMBL203
 IC50 8.47 7.82 3.4 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.23 8.23 5.8 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.39 6.09 410.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.55 5.55 2790.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 5.52 5.495 3020.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1125.0 ng.hr.mL-1 Mus musculus
AUC 3622.0 ng.hr.mL-1 Mus musculus
CL 26.6 mL.min-1.kg-1 Mus musculus
Cmax 972.27 nM Mus musculus
F 58.0 % Mus musculus
T1/2 2.2 hr Mus musculus
T1/2 2.7 hr Mus musculus
Tmax 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 2.6 nM 8.59 Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide pep... 21958547
Epidermal growth factor receptor IC50 = 3.35 nM 8.47 Inhibition of EGFR preincubated for 60 mins measured after 60 mins by TR-FRET As... 21958547
Tyrosine-protein kinase BTK IC50 = 3.98 nM 8.4 Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide pep... 21958547
NON-PROTEIN TARGET IC50 = 5.84 nM 8.23 Inhibition of anti-IgM-stimulated human B cell proliferation assessed as [3H]thy... 21958547
Epidermal growth factor receptor IC50 = 68.0 nM 7.17 Inhibition of EGFR after 60 mins by TR-FRET Assay 21958547
Proto-oncogene tyrosine-protein kinase Src IC50 = 410.0 nM 6.39 Inhibition cSRC expressed in Sf9 cells preincubated for 60 mins measured after 6... 21958547
Proto-oncogene tyrosine-protein kinase Src IC50 = 1620.0 nM 5.79 Inhibition cSRC expressed in Sf9 cells after 60 mins by TR-FRET Assay 21958547
Tyrosine-protein kinase Lck IC50 = 2790.0 nM 5.55 Inhibition of C-terminal His6-tagged human full-length LCK expressed in Sf9 cell... 21958547
Tyrosine-protein kinase Lyn IC50 = 3020.0 nM 5.52 Inhibition of LYN-A expressed in Sf9 cells preincubated for 60 mins measured aft... 21958547
Tyrosine-protein kinase Lyn IC50 = 3390.0 nM 5.47 Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay 21958547

Literature References

PubMed DOI Target Context # Activities
21958547 10.1016/j.bmcl.2011.09.008 Mus musculus 9
21958547 10.1016/j.bmcl.2011.09.008 Tyrosine-protein kinase BTK 3
21958547 10.1016/j.bmcl.2011.09.008 Epidermal growth factor receptor 3
21958547 10.1016/j.bmcl.2011.09.008 Tyrosine-protein kinase Lyn 2
21958547 10.1016/j.bmcl.2011.09.008 Proto-oncogene tyrosine-protein kinase Src 2
21958547 10.1016/j.bmcl.2011.09.008 NON-PROTEIN TARGET 1
21958547 10.1016/j.bmcl.2011.09.008 Aryl hydrocarbon receptor 1
21958547 10.1016/j.bmcl.2011.09.008 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine