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Compound Detail

CHEMBL4560385

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N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560385
Phase Preclinical
Structure Type MOL
InChI Key SQFDBQCBXUWICP-OAHLLOKOSA-N
5
Targets
12
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
3.42
ALogP
7
HBA
2
HBD
123.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2N6O2
MW 438.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.22

Activity Summary

IC50 12 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.3 8.2614 0.5 7
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 9.05 9.05 0.9 1
Nuclear receptor subfamily 4 group A member 3
CHEMBL1961792
 IC50 8.92 8.92 1.2 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.79 5.79 1630.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.78 4.78 16800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
F 76.0 % Rattus norvegicus
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.5 nM 9.3 Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubati... 33609659
Tyrosine-protein kinase BTK IC50 = 0.5 nM 9.3 Inhibition of wild type BTK (unknown origin) in presence of 1 uM ATP by micropla... 36324498
Cytoplasmic tyrosine-protein kinase BMX IC50 = 0.9 nM 9.05 Inhibition of BMX (unknown origin) 36324498
Nuclear receptor subfamily 4 group A member 3 IC50 = 1.2 nM 8.92 Inhibition of TEC (unknown origin) 36324498
Tyrosine-protein kinase BTK IC50 = 1.5 nM 8.82 Inhibition of full-length human His-tagged BTK expressed in baculovirus expressi... 30655951
Tyrosine-protein kinase BTK IC50 = 2.7 nM 8.57 Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assess... 30655951
Tyrosine-protein kinase BTK IC50 = 43.0 nM 7.37 Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expresse... 30655951
Tyrosine-protein kinase BTK IC50 = 53.0 nM 7.28 Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood as... 30655951
Tyrosine-protein kinase BTK IC50 = 64.0 nM 7.19 Inhibition of BTK in human whole blood assessed as reduction in anti-human IgE a... 30655951
Proto-oncogene tyrosine-protein kinase Src IC50 = 1630.0 nM 5.79 Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmi... 30655951
Epidermal growth factor receptor IC50 = 16800.0 nM 4.78 Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression ... 30655951

Literature References

PubMed DOI Target Context # Activities
30655951 10.1021/acsmedchemlett.8b00461 Tyrosine-protein kinase BTK 10
30655951 10.1021/acsmedchemlett.8b00461 ADMET 3
30655951 10.1021/acsmedchemlett.8b00461 Epidermal growth factor receptor 2
30655951 10.1021/acsmedchemlett.8b00461 Unchecked 1
30655951 10.1021/acsmedchemlett.8b00461 Proto-oncogene tyrosine-protein kinase Src 1
33609659 10.1016/j.bmcl.2021.127862 Tyrosine-protein kinase BTK 1
36324498 10.1039/d2md00139j Nuclear receptor subfamily 4 group A member 3 1
36324498 10.1039/d2md00139j Cytoplasmic tyrosine-protein kinase BMX 1
36324498 10.1039/d2md00139j Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine