Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4462332

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462332
Phase Preclinical
Structure Type MOL
InChI Key JJICHOVZOJORFF-CQSZACIVSA-N
1
Targets
7
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
3.33
ALogP
8
HBA
2
HBD
136.1
PSA (Ų)
0.56
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 C21H19ClFN7O2
MW 455.88
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 7 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.12 7.5814 7.6 7

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
F 76.0 % Rattus norvegicus
T1/2 5.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 7.6 nM 8.12 Inhibition of full-length human His-tagged BTK expressed in baculovirus expressi... 30655951
Tyrosine-protein kinase BTK IC50 = 7.6 nM 8.12 Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... -
Tyrosine-protein kinase BTK IC50 = 7.6 nM 8.12 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -
Tyrosine-protein kinase BTK IC50 = 19.1 nM 7.72 Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assess... 30655951
Tyrosine-protein kinase BTK IC50 = 50.0 nM 7.3 Inhibition of BTK in human whole blood assessed as reduction in anti-human IgE a... 30655951
Tyrosine-protein kinase BTK IC50 = 89.0 nM 7.05 Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood as... 30655951
Tyrosine-protein kinase BTK IC50 = 230.0 nM 6.64 Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expresse... 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