Compound Detail

CHEMBL4290449

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OCCCN4CCOCC4)c3)ncc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4290449
Phase	Preclinical
Structure Type	MOL
InChI Key	HZHXWNZMDKOTKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.6

MW (Da)

4.34

ALogP

HBA

HBD

109.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.15	9.15	0.7	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.02	9.02	0.9	1
NAMALVA CHEMBL614049	IC50	5.5	5.5	3170.0	1
Ramos CHEMBL614629	IC50	4.95	4.95	11320.0	1
Raji CHEMBL614628	IC50	4.86	4.86	13920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.7	nM	9.15	Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed ...	29146136
Tyrosine-protein kinase JAK3	IC50	=	0.95	nM	9.02	Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues)...	29146136
NAMALVA	IC50	=	3170.0	nM	5.5	Antiproliferative activity against human NAMALWA cells after 72 hrs by CCK-8 ass...	29146136
Ramos	IC50	=	11320.0	nM	4.95	Antiproliferative activity against human Ramos cells after 72 hrs by CCK-8 assay	29146136
Raji	IC50	=	13920.0	nM	4.86	Antiproliferative activity against human Raji cells after 72 hrs by CCK-8 assay	29146136

PubMed	DOI	Target Context	# Activities
29146136	10.1016/j.ejmech.2017.10.080	Tyrosine-protein kinase JAK3	3
29146136	10.1016/j.ejmech.2017.10.080	Tyrosine-protein kinase BTK	1
29146136	10.1016/j.ejmech.2017.10.080	Ramos	1
29146136	10.1016/j.ejmech.2017.10.080	Raji	1
29146136	10.1016/j.ejmech.2017.10.080	NAMALVA	1

Data from ChEMBL 36 via Core Engine