Compound Detail

CHEMBL2151321

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CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2151321
Phase	Preclinical
Structure Type	MOL
InChI Key	FZBVNCFBCNXULH-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.4

MW (Da)

3.64

ALogP

HBA

HBD

93.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20FN7O
MW	381.42
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.46

Activity Summary

IC50 21 meas. best 10.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF-10A CHEMBL614321	IC50	10.3	8.51	0.1	2
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.92	8.92	1.2	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.85	8.685	1.4	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.68	8.68	2.1	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	8.66	8.66	2.2	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.46	8.46	3.5	1
Serine/threonine-protein kinase SIK1 CHEMBL6082	IC50	8.26	8.26	5.5	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	IC50	8.21	8.21	6.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	8.06	8.06	8.7	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.87	7.87	13.4	1
Focal adhesion kinase 1 CHEMBL2695	IC50	7.76	7.76	17.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.74	7.74	18.2	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	IC50	7.51	7.51	30.6	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.47	7.47	34.1	1
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	IC50	7.35	7.35	44.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.19	7.19	64.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.17	7.17	68.3	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	7.14	7.14	72.2	1
Serine/threonine-protein kinase WNK3 CHEMBL6055	IC50	7.0	7.0	99.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	41.0	mL.min-1.kg-1	Rattus norvegicus
CL	150.0	mL.min-1.g-1	Homo sapiens
F	6.7	%	Rattus norvegicus
Fu	0.06	-	Homo sapiens
T1/2	0.97	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF-10A	IC50	=	0.05	nM	10.3	Cytotoxicity against human MCF10A cells overexpressing constitutively active TRK...	24900538
Tyrosine-protein kinase ABL1	IC50	=	1.2	nM	8.92	Inhibition of Abl	24900538
High affinity nerve growth factor receptor	IC50	=	1.4	nM	8.85	Inhibition of TrkA	24900538
Receptor-type tyrosine-protein kinase FLT3	IC50	=	2.1	nM	8.68	Inhibition of Flt3	24900538
Tyrosine-protein kinase Fgr	IC50	=	2.2	nM	8.66	Inhibition of Fgr	24900538
High affinity nerve growth factor receptor	IC50	=	3.0	nM	8.52	Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commer...	-
Tyrosine-protein kinase BTK	IC50	=	3.5	nM	8.46	Inhibition of BTK	24900538
Serine/threonine-protein kinase SIK1	IC50	=	5.5	nM	8.26	Inhibition of SIK	24900538
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	IC50	=	6.1	nM	8.21	Inhibition of PhKg2	24900538
Fibroblast growth factor receptor 1	IC50	=	8.7	nM	8.06	Inhibition of FGFR1	24900538
Mitogen-activated protein kinase 14	IC50	=	13.4	nM	7.87	Inhibition of SAPK2a	24900538
Focal adhesion kinase 1	IC50	=	17.2	nM	7.76	Inhibition of FAK	24900538
Proto-oncogene tyrosine-protein kinase Src	IC50	=	18.2	nM	7.74	Inhibition of cSrc	24900538
Testis-specific serine/threonine-protein kinase 2	IC50	=	30.6	nM	7.51	Inhibition of TSSK2	24900538
ALK tyrosine kinase receptor	IC50	=	34.1	nM	7.47	Inhibition of ALK	24900538
Mitogen-activated protein kinase kinase kinase 9	IC50	=	44.3	nM	7.35	Inhibition of MLK1	24900538
Vascular endothelial growth factor receptor 3	IC50	=	64.0	nM	7.19	Inhibition of FLT4	24900538
Tyrosine-protein kinase JAK2	IC50	=	68.3	nM	7.17	Inhibition of JAK2	24900538
Tyrosine-protein kinase ITK/TSK	IC50	=	72.2	nM	7.14	Inhibition of Itk	24900538
Serine/threonine-protein kinase WNK3	IC50	=	99.8	nM	7.0	Inhibition of WNK3	24900538

Literature References

PubMed	DOI	Target Context	# Activities
24900538	10.1021/ml300074j	Rattus norvegicus	3
24900538	10.1021/ml300074j	MCF-10A	3
24900538	10.1021/ml300074j	Unchecked	3
24900538	10.1021/ml300074j	Tyrosine-protein kinase BTK	2
24900538	10.1021/ml300074j	Vascular endothelial growth factor receptor 3	2
24900538	10.1021/ml300074j	Mitogen-activated protein kinase kinase kinase 9	2
24900538	10.1021/ml300074j	ALK tyrosine kinase receptor	2
24900538	10.1021/ml300074j	Testis-specific serine/threonine-protein kinase 2	2
24900538	10.1021/ml300074j	Proto-oncogene tyrosine-protein kinase Src	2
24900538	10.1021/ml300074j	Focal adhesion kinase 1	2
24900538	10.1021/ml300074j	Mitogen-activated protein kinase 14	2
24900538	10.1021/ml300074j	Fibroblast growth factor receptor 1	2
24900538	10.1021/ml300074j	Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	2
24900538	10.1021/ml300074j	Serine/threonine-protein kinase SIK1	2
24900538	10.1021/ml300074j	Tyrosine-protein kinase Fgr	2
24900538	10.1021/ml300074j	Receptor-type tyrosine-protein kinase FLT3	2
24900538	10.1021/ml300074j	High affinity nerve growth factor receptor	2
24900538	10.1021/ml300074j	Tyrosine-protein kinase ABL1	2
24900538	10.1021/ml300074j	Tyrosine-protein kinase JAK2	2
-	10.6019/CHEMBL3301361	ADMET	2

Data from ChEMBL 36 via Core Engine