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Compound Detail

CHEMBL3290142

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C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290142
Phase Preclinical
Structure Type MOL
InChI Key BTWVWABAWDKQNJ-UHFFFAOYSA-N
9
Targets
22
Activities
3
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

560.5
MW (Da)
6.18
ALogP
6
HBA
4
HBD
125.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23F3N6O3
MW 560.54
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.48

Activity Summary

IC50 19 meas. best 8.72
EC50 2 meas. best 7.75
Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 8.72 8.17 1.9 2
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 8.72 8.72 1.9 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 8.57 8.04 2.7 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.3 7.8767 5.0 6
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 8.26 8.26 5.5 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 8.09 8.09 8.2 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.96 7.55 11.0 2
Tyrosine-protein kinase BTK
CHEMBL5251
 EC50 7.75 7.685 18.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.72 7.72 19.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 7.57 7.57 27.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.77 5.67 1705.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 25.7 mL.min-1.g-1 Mus musculus
CL 47.8 mL.min-1.g-1 Mus musculus
CL 6.85 mL.min-1.kg-1 Mus musculus
T1/2 0.64 hr Mus musculus
T1/2 2.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 1.9 nM 8.72 Inhibition of Bmx (unknown origin) after 1 hr by HTRF assay 24915291
Tyrosine-protein kinase TXK IC50 = 1.9 nM 8.72 Inhibition of Rlk (unknown origin) after 1 hr by HTRF assay 24915291
Tyrosine-protein kinase Blk IC50 = 2.7 nM 8.57 Inhibition of Blk (unknown origin) after 1 hr by HTRF assay 24915291
Tyrosine-protein kinase BTK IC50 = 5.0 nM 8.3 Inhibition of Btk (unknown origin) after 1 hr by HTRF assay 24915291
Receptor tyrosine-protein kinase erbB-4 IC50 = 5.5 nM 8.26 Inhibition of HER4 (unknown origin) after 1 hr by HTRF assay 24915291
Tyrosine-protein kinase Tec IC50 = 8.2 nM 8.09 Inhibition of Tec (unknown origin) after 1 hr by HTRF assay 24915291
Tyrosine-protein kinase BTK IC50 = 8.5 nM 8.07 Inhibition of Btk in human Ramos cells assessed as inhibition of PLC-gamma2 phos... 24915291
Epidermal growth factor receptor IC50 = 11.0 nM 7.96 Inhibition of EGFR (unknown origin) after 1 hr by HTRF assay 24915291
Tyrosine-protein kinase BTK IC50 = 14.0 nM 7.85 Inhibition of Btk phosphorylation at Tyr551 in human Ramos cells after 1 hr by W... 24915291
Tyrosine-protein kinase Blk IC50 = 15.0 nM 7.82 Inhibition of (S)-3-(3-(5-acrylamido-6-(3-(5-(2-methyl-5-(3-(trifluoromethyl)ben... 34952433
Tyrosine-protein kinase BTK EC50 = 18.0 nM 7.75 Inhibition of BTK in goat anti-human IgM antibody stimulated human Ramos cells a... 34952433
Tyrosine-protein kinase BTK IC50 = 18.0 nM 7.75 Inhibition of (S)-3-(3-(5-acrylamido-6-(3-(5-(2-methyl-5-(3-(trifluoromethyl)ben... 34952433
Tyrosine-protein kinase Blk IC50 = 18.8 nM 7.73 Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 res... 34952433
Receptor tyrosine-protein kinase erbB-2 IC50 = 19.0 nM 7.72 Inhibition of HER2 (unknown origin) after 1 hr by HTRF assay 24915291
Tyrosine-protein kinase BTK IC50 = 20.5 nM 7.69 Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 res... 34952433
Tyrosine-protein kinase BTK EC50 = 24.0 nM 7.62 Inhibition of BTK in goat anti-human IgM antibody stimulated human Ramos cells a... 34952433
Cytoplasmic tyrosine-protein kinase BMX IC50 = 24.0 nM 7.62 Inhibition of full length recombinant human N-terminal GST-tagged BMX expressed ... 28315597
Tyrosine-protein kinase BTK IC50 = 25.0 nM 7.6 Inhibition of full length recombinant human N-terminal His tagged BKT expressed ... 28315597
Tyrosine-protein kinase BTK Ki = 27.2 nM 7.57 Reversible inhibition of full length recombinant human N-terminal His tagged BKT... 28315597
Epidermal growth factor receptor IC50 = 72.0 nM 7.14 Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 to end... 28315597

Literature References

PubMed DOI Target Context # Activities
24915291 10.1021/jm4017762 NON-PROTEIN TARGET 9
24915291 10.1021/jm4017762 Tyrosine-protein kinase BTK 6
24915291 10.1021/jm4017762 Mus musculus 5
34952433 10.1016/j.ejmech.2021.114051 Tyrosine-protein kinase Blk 4
28315597 10.1016/j.ejmech.2017.03.001 Tyrosine-protein kinase BTK 4
34952433 10.1016/j.ejmech.2021.114051 Tyrosine-protein kinase BTK 4
24915291 10.1021/jm4017762 Plasma 3
24915291 10.1021/jm4017762 Unchecked 2
24915291 10.1021/jm4017762 WSU-NHL 2
24915291 10.1021/jm4017762 ADMET 2
24915291 10.1021/jm4017762 Liver 2
34952433 10.1016/j.ejmech.2021.114051 Unchecked 2
24915291 10.1021/jm4017762 Receptor tyrosine-protein kinase erbB-4 2
24915291 10.1021/jm4017762 Receptor tyrosine-protein kinase erbB-2 1
24915291 10.1021/jm4017762 Tyrosine-protein kinase ITK/TSK 1
24915291 10.1021/jm4017762 Epidermal growth factor receptor 1
24915291 10.1021/jm4017762 Cytoplasmic tyrosine-protein kinase BMX 1
24915291 10.1021/jm4017762 Protein kinase C alpha type 1
24915291 10.1021/jm4017762 Tyrosine-protein kinase SYK 1
24915291 10.1021/jm4017762 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine