Compound Detail

CHEMBL4443805

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C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4443805
Phase	Preclinical
Structure Type	MOL
InChI Key	SCHZJSMNFSXTPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

555.6

MW (Da)

3.59

ALogP

HBA

HBD

133.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.43

Ki 1 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	8.43	8.43	3.7	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	8.2	8.2	6.3	1
TAK1/TAB1 CHEMBL3038499	IC50	7.27	7.27	54.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.13	7.13	74.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.91	6.91	123.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.7	6.7	198.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	6.0	6.0	996.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.9	5.9	1257.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	IC50	=	3.7	nM	8.43	Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues)...	30999237
Tyrosine-protein kinase ITK/TSK	Ki	=	6.3	nM	8.2	Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues)...	30999237
TAK1/TAB1	IC50	=	54.0	nM	7.27	Inhibition of tracer 222 binding to recombinant full-length human His-tagged MAP...	30999237
Tyrosine-protein kinase Lck	IC50	=	74.0	nM	7.13	Inhibition of recombinant full length human C-terminal His-tagged LCK cytoplasmi...	30999237
Tyrosine-protein kinase JAK3	IC50	=	123.0	nM	6.91	Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues...	30999237
Tyrosine-protein kinase Blk	IC50	=	198.0	nM	6.7	Inhibition of recombinant full-length human His-tagged BLK cytoplasmic domain ex...	30999237
Tyrosine-protein kinase BTK	IC50	=	996.0	nM	6.0	Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed...	30999237
Epidermal growth factor receptor	IC50	=	1257.0	nM	5.9	Inhibition of recombinant human N-terminal GST-tagged EGFR kinase domain (696 to...	30999237

PubMed	DOI	Target Context	# Activities
30999237	10.1016/j.ejmech.2019.03.055	Tyrosine-protein kinase ITK/TSK	8
30999237	10.1016/j.ejmech.2019.03.055	CCRF-CEM	4
30999237	10.1016/j.ejmech.2019.03.055	MOLT-4	4
30999237	10.1016/j.ejmech.2019.03.055	Unchecked	4
30999237	10.1016/j.ejmech.2019.03.055	Jurkat	4
30999237	10.1016/j.ejmech.2019.03.055	Tyrosine-protein kinase BTK	3
30999237	10.1016/j.ejmech.2019.03.055	Tyrosine-protein kinase Blk	2
30999237	10.1016/j.ejmech.2019.03.055	Tyrosine-protein kinase JAK3	2
30999237	10.1016/j.ejmech.2019.03.055	Epidermal growth factor receptor	2
30999237	10.1016/j.ejmech.2019.03.055	Tyrosine-protein kinase Lck	2
30999237	10.1016/j.ejmech.2019.03.055	TAK1/TAB1	2
30999237	10.1016/j.ejmech.2019.03.055	Serine/threonine-protein kinase Nek1	1
30999237	10.1016/j.ejmech.2019.03.055	Protein kinase C theta type	1
30999237	10.1016/j.ejmech.2019.03.055	cAMP-dependent protein kinase catalytic subunit alpha	1
30999237	10.1016/j.ejmech.2019.03.055	Casein kinase I isoform alpha	1
30999237	10.1016/j.ejmech.2019.03.055	HEK-293T	1
30999237	10.1016/j.ejmech.2019.03.055	Tyrosine-protein kinase ZAP-70	1
30999237	10.1016/j.ejmech.2019.03.055	Ephrin type-A receptor 2	1
30999237	10.1016/j.ejmech.2019.03.055	Rho-associated protein kinase 2	1
30999237	10.1016/j.ejmech.2019.03.055	Serine/threonine-protein kinase Sgk1	1

Data from ChEMBL 36 via Core Engine