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Compound Detail

CHEMBL4456974

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N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456974
Phase Preclinical
Structure Type MOL
InChI Key LNMYMSAHQVYVMW-CQSZACIVSA-N
2
Targets
8
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
3.56
ALogP
8
HBA
2
HBD
136.1
PSA (Ų)
0.54
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 C22H20F3N7O2
MW 471.44
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.59 7.4729 2.6 7
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.84 4.84 14400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
F 76.0 % Rattus norvegicus
T1/2 3.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 2.6 nM 8.59 Inhibition of full-length human His-tagged BTK expressed in baculovirus expressi... 30655951
Tyrosine-protein kinase BTK IC50 = 2.6 nM 8.59 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -
Tyrosine-protein kinase BTK IC50 = 14.9 nM 7.83 Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assess... 30655951
Tyrosine-protein kinase BTK IC50 = 33.0 nM 7.48 Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood as... 30655951
Tyrosine-protein kinase BTK IC50 = 36.0 nM 7.44 Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expresse... 30655951
Tyrosine-protein kinase BTK IC50 = 42.0 nM 7.38 Inhibition of BTK in human whole blood assessed as reduction in anti-human IgE a... 30655951
Tyrosine-protein kinase BTK IC50 = 10100.0 nM 5.0 Inhibition of BTK in anti-CD3/CD28-stimulated human CD4-positive T cells assesse... 30655951
Proto-oncogene tyrosine-protein kinase Src IC50 = 14400.0 nM 4.84 Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmi... 30655951

Literature References

PubMed DOI Target Context # Activities
30655951 10.1021/acsmedchemlett.8b00461 Tyrosine-protein kinase BTK 8
30655951 10.1021/acsmedchemlett.8b00461 ADMET 3
30655951 10.1021/acsmedchemlett.8b00461 Epidermal growth factor receptor 2
30655951 10.1021/acsmedchemlett.8b00461 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine