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Compound Detail

CHEMBL4749037

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Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749037
Phase Preclinical
Structure Type MOL
InChI Key CDISOBGWDHAHGF-AEFFLSMTSA-N
16
Targets
18
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

537.5
MW (Da)
4.34
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22F3N7O3
MW 537.50
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.03

Activity Summary

IC50 18 meas. best 10.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 10.08 8.5867 0.1 3
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.96 7.96 11.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.89 7.89 13.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
 IC50 7.85 7.85 14.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 7.75 7.75 18.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.66 7.66 22.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.58 7.58 26.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 7.47 7.47 34.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.46 7.46 35.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 7.34 7.34 46.0 1
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 7.34 7.34 46.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 7.31 7.31 49.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.3 7.3 50.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.04 7.04 92.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 7.04 7.04 92.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 6.54 6.54 290.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2741.25 ng.hr.mL-1 Rattus norvegicus
CL 17.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 340.0 nM Rattus norvegicus
F 3.6 % Rattus norvegicus
T1/2 5.1 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.083 nM 10.08 Inhibition of recombinant full length BTK (unknown origin) expressed in baculovi... 32738973
Tyrosine-protein kinase BTK IC50 = 5.8 nM 8.24 Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expre... 32738973
Tyrosine-protein kinase Lck IC50 = 11.0 nM 7.96 Inhibition of LCK (unknown origin) 32738973
Cytoplasmic tyrosine-protein kinase BMX IC50 = 13.0 nM 7.89 Inhibition of BMX (unknown origin) 32738973
Tyrosine-protein kinase Srms IC50 = 14.0 nM 7.85 Inhibition of SRMS (unknown origin) 32738973
Tyrosine-protein kinase Fyn IC50 = 18.0 nM 7.75 Inhibition of FYN (unknown origin) 32738973
Tyrosine-protein kinase Blk IC50 = 22.0 nM 7.66 Inhibition of BLK (unknown origin) 32738973
Tyrosine-protein kinase Fgr IC50 = 26.0 nM 7.58 Inhibition of FGR (unknown origin) 32738973
Receptor tyrosine-protein kinase erbB-4 IC50 = 34.0 nM 7.47 Inhibition of ERBB4 (unknown origin) 32738973
Tyrosine-protein kinase Yes IC50 = 35.0 nM 7.46 Inhibition of YES1 (unknown origin) 32738973
Tyrosine-protein kinase BTK IC50 = 36.0 nM 7.44 Inhibition of BTK in human whole blood assessed as reduction in cell surface CD6... 32738973
Tyrosine-protein kinase FRK IC50 = 46.0 nM 7.34 Inhibition of FRK (unknown origin) 32738973
Tyrosine-protein kinase TXK IC50 = 46.0 nM 7.34 Inhibition of TXK (unknown origin) 32738973
Tyrosine-protein kinase Lyn IC50 = 49.0 nM 7.31 Inhibition of LYNB (unknown origin) 32738973
Protein-tyrosine kinase 6 IC50 = 50.0 nM 7.3 Inhibition of PTK6 (unknown origin) 32738973
Proto-oncogene tyrosine-protein kinase Src IC50 = 92.0 nM 7.04 Inhibition of SRC (unknown origin) 32738973
Tyrosine-protein kinase Tec IC50 = 92.0 nM 7.04 Inhibition of TEC (unknown origin) 32738973
Tyrosine-protein kinase CSK IC50 = 290.0 nM 6.54 Inhibition of CSK (unknown origin) 32738973

Literature References

PubMed DOI Target Context # Activities
32738973 10.1016/j.bmcl.2020.127390 Unchecked 15
32738973 10.1016/j.bmcl.2020.127390 ADMET 7
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase BTK 3
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Lyn 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Yes 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase TXK 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Tec 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Srms 1
32738973 10.1016/j.bmcl.2020.127390 Proto-oncogene tyrosine-protein kinase Src 1
32738973 10.1016/j.bmcl.2020.127390 Protein-tyrosine kinase 6 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Lck 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Fyn 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase FRK 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Fgr 1
32738973 10.1016/j.bmcl.2020.127390 Receptor tyrosine-protein kinase erbB-4 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase CSK 1
32738973 10.1016/j.bmcl.2020.127390 Cytoplasmic tyrosine-protein kinase BMX 1
32738973 10.1016/j.bmcl.2020.127390 Tyrosine-protein kinase Blk 1

Data from ChEMBL 36 via Core Engine