Compound Detail

CHEMBL3298371

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CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298371
Phase	Preclinical
Structure Type	MOL
InChI Key	XFYUTGIEFKGWND-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.6

MW (Da)

3.91

ALogP

HBA

HBD

78.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.35

Ki 3 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	9.15	9.15	0.7	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	7.35	7.305	45.0	2
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.47	6.47	340.0	1
Aurora kinase A CHEMBL4722	Ki	6.34	6.34	460.0	1
ADMET CHEMBL612558	IC50	5.33	5.33	4700.0	1
Hepatocyte CHEMBL613289	IC50	5.21	5.21	6200.0	1

Parameter	Value	Units	Species
AUC	252.34	ng.hr.mL-1	Rattus norvegicus
AUC	462.62	ng.hr.mL-1	Rattus norvegicus
AUC	630.84	ng.hr.mL-1	Mus musculus
AUC	799.06	ng.hr.mL-1	Canis lupus familiaris
AUC	4205.6	ng.hr.mL-1	Canis lupus familiaris
AUC	11355.12	ng.hr.mL-1	Mus musculus
CL	5.0	mL.min-1.kg-1	Homo sapiens
CL	21.0	mL.min-1.kg-1	Canis lupus familiaris
CL	40.0	mL.min-1.kg-1	Mus musculus
CL	70.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	200.0	nM	Rattus norvegicus
Cmax	900.0	nM	Canis lupus familiaris
Cmax	3800.0	nM	Mus musculus
F	36.0	%	Mus musculus
F	40.0	%	Rattus norvegicus
F	100.0	%	Canis lupus familiaris
T1/2	2.9	hr	Mus musculus
T1/2	3.0	hr	Rattus norvegicus
T1/2	5.4	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	Ki	=	0.7	nM	9.15	Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s...	24918870
Tyrosine-protein kinase ITK/TSK	IC50	=	45.0	nM	7.35	Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o...	25844760
Tyrosine-protein kinase ITK/TSK	IC50	=	55.0	nM	7.26	Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp...	24918870
Tyrosine-protein kinase Lck	Ki	=	340.0	nM	6.47	Inhibition of LCK (unknown origin)	25844760
Aurora kinase A	Ki	=	460.0	nM	6.34	Inhibition of human His-tagged full length AURKA using kemptide peptide as subst...	24918870
ADMET	IC50	=	4700.0	nM	5.33	Cytotoxicity against human Jurkat T cells without TCR stimulation assessed as ce...	25844760
Hepatocyte	IC50	=	6200.0	nM	5.21	Cytotoxicity against hepatocytes (unknown origin)	25844760

PubMed	DOI	Target Context	# Activities
24918870	10.1021/jm500550e	Rattus norvegicus	7
24918870	10.1021/jm500550e	Canis familiaris	7
24918870	10.1021/jm500550e	Mus musculus	7
24918870	10.1021/jm500550e	Tyrosine-protein kinase ITK/TSK	3
24918870	10.1021/jm500550e	Receptor-type tyrosine-protein kinase FLT3	2
25844760	10.1021/jm501998m	Unchecked	2
24918870	10.1021/jm500550e	No relevant target	2
25844760	10.1021/jm501998m	ADMET	2
25844760	10.1021/jm501998m	Sodium-dependent serotonin transporter	1
24918870	10.1021/jm500550e	Dual specificity protein kinase CLK2	1
25844760	10.1021/jm501998m	Voltage-gated inwardly rectifying potassium channel KCNH2	1
25844760	10.1021/jm501998m	Tyrosine-protein kinase Lck	1
25844760	10.1021/jm501998m	Tyrosine-protein kinase ITK/TSK	1
24918870	10.1021/jm500550e	Unchecked	1
24918870	10.1021/jm500550e	Aurora kinase A	1
24918870	10.1021/jm500550e	Molecular identity unknown	1
24918870	10.1021/jm500550e	Hepatocyte	1
24918870	10.1021/jm500550e	MDCK	1
24918870	10.1021/jm500550e	NT-3 growth factor receptor	1
24918870	10.1021/jm500550e	BDNF/NT-3 growth factors receptor	1

Data from ChEMBL 36 via Core Engine