Compound Detail

CHEMBL2178804

Enter ChEMBL ID:

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

Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178804
Phase	Preclinical
Structure Type	MOL
InChI Key	NNGCTIVKZKXWGS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.2

MW (Da)

3.27

ALogP

HBA

HBD

103.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.41

Ki 1 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	10.0	10.0	0.1	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.41	8.27	3.9	2
NT-3 growth factor receptor CHEMBL5608	IC50	5.89	5.89	1300.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.4	5.4	3970.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	5.3	5.3	4970.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	5.27	5.27	5380.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.24	5.24	5800.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	4.82	4.82	15200.0	1

Parameter	Value	Units	Species
CL	12.6	mL.min-1.kg-1	Rattus norvegicus
CL	31.0	mL.min-1.kg-1	Rattus norvegicus
CL	14.0	mL.min-1.kg-1	Homo sapiens
F	63.0	%	Rattus norvegicus
T1/2	1.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	0.1	nM	10.0	Inhibition of purified JAK2 incubated for 30 mins	23061660
Tyrosine-protein kinase JAK2	IC50	=	3.9	nM	8.41	Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STA...	23061660
Tyrosine-protein kinase JAK2	IC50	=	7.4	nM	8.13	Inhibition of JAK2 in human TF1 cells assessed as reduction in STAT5 phosphoryla...	23061660
NT-3 growth factor receptor	IC50	=	1300.0	nM	5.89	Inhibition of TRKC	23061660
High affinity nerve growth factor receptor	IC50	=	3970.0	nM	5.4	Inhibition of TRKA	23061660
Tyrosine-protein kinase Fyn	IC50	=	4970.0	nM	5.3	Inhibition of Fyn	23061660
BDNF/NT-3 growth factors receptor	IC50	=	5380.0	nM	5.27	Inhibition of TRKB	23061660
Cytochrome P450 3A4	IC50	=	5800.0	nM	5.24	Time dependent inhibition of CYP3A4	23061660
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	15200.0	nM	4.82	Inhibition of ROS	23061660

PubMed	DOI	Target Context	# Activities
23061660	10.1021/jm3012239	Rattus norvegicus	4
23061660	10.1021/jm3012239	Unchecked	3
23061660	10.1021/jm3012239	Tyrosine-protein kinase JAK2	3
23061660	10.1021/jm3012239	Cytochrome P450 3A4	3
23061660	10.1021/jm3012239	BDNF/NT-3 growth factors receptor	2
23061660	10.1021/jm3012239	Liver microsomes	2
23061660	10.1021/jm3012239	No relevant target	2
23061660	10.1021/jm3012239	Plasma	2
23061660	10.1021/jm3012239	MDCK	2
23061660	10.1021/jm3012239	Mus musculus	2
23061660	10.1021/jm3012239	Tyrosine-protein kinase Fyn	2
23061660	10.1021/jm3012239	Proto-oncogene tyrosine-protein kinase ROS	2
23061660	10.1021/jm3012239	High affinity nerve growth factor receptor	2
23061660	10.1021/jm3012239	NT-3 growth factor receptor	2
23061660	10.1021/jm3012239	Cytochrome P450 1A2	1
23061660	10.1021/jm3012239	Cytochrome P450 2C9	1
23061660	10.1021/jm3012239	Cytochrome P450 2C19	1
23061660	10.1021/jm3012239	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine