Compound Detail

CHEMBL1908395

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CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1908395
Phase	Preclinical
Structure Type	MOL
InChI Key	MVPKLZHNOLVZAU-UHFFFAOYSA-N
Parent Compound	CHEMBL1908842
Active Moiety	CHEMBL1908842

199

Targets

238

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

460.6

MW (Da)

3.76

ALogP

HBA

HBD

105.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H33ClN6O2
MW	497.04
Aromatic Rings	2
Heavy Atoms	34
NP-Likeness	-1.01

Activity Summary

Kd 238 meas. best 9.08

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	9.08	8.5575	0.8	4
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	8.82	8.0414	1.5	7
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	8.64	7.8888	2.3	8
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	8.49	8.49	3.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116	Kd	8.39	8.39	4.1	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Kd	8.28	8.28	5.3	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	8.24	7.285	5.8	2
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	Kd	8.14	8.14	7.2	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	8.03	8.03	9.4	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	8.0	8.0	9.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Kd	8.0	8.0	9.9	1
Activin receptor type-1B CHEMBL5310	Kd	8.0	8.0	10.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Kd	7.96	7.96	11.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	7.75	7.75	18.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Kd	7.75	7.75	18.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	7.57	7.57	27.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	7.55	7.55	28.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	7.51	7.51	31.0	1
Dual specificity protein kinase TTK CHEMBL3983	Kd	7.47	7.47	34.0	1
Mitogen-activated protein kinase kinase kinase 19 CHEMBL6191	Kd	7.41	7.41	39.0	1
Myosin light chain kinase CHEMBL4627	Kd	7.38	7.38	42.0	1
Serine/threonine-protein kinase 4 CHEMBL4598	Kd	7.32	7.32	48.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Kd	7.28	7.28	53.0	1
High affinity nerve growth factor receptor CHEMBL2815	Kd	7.25	7.25	56.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Kd	7.19	7.19	65.0	1
NT-3 growth factor receptor CHEMBL5608	Kd	7.17	7.17	68.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Kd	7.11	7.11	77.0	1
eIF-2-alpha kinase GCN2 CHEMBL5358	Kd	7.09	7.09	81.0	1
Misshapen-like kinase 1 CHEMBL5518	Kd	7.09	7.09	81.0	1
Tyrosine-protein kinase Mer CHEMBL5331	Kd	7.07	7.07	86.0	1
Mitogen-activated protein kinase kinase kinase 2 CHEMBL5914	Kd	7.07	7.07	86.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	7.0	7.0	99.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	7.0	7.0	100.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Kd	6.92	6.92	120.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Kd	6.92	6.92	120.0	1
NUAK family SNF1-like kinase 2 CHEMBL5698	Kd	6.89	6.89	130.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	6.85	6.775	140.0	2
BMP-2-inducible protein kinase CHEMBL4522	Kd	6.85	6.85	140.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	6.85	6.85	140.0	1
TRAF2 and NCK-interacting protein kinase CHEMBL4527	Kd	6.82	6.82	150.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Kd	6.8	6.8	160.0	1
Serine/threonine-protein kinase PknB CHEMBL1908385	Kd	6.77	6.77	170.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.75	6.19	180.0	15
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.75	6.75	180.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Kd	6.72	6.575	190.0	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Kd	6.7	6.7	200.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Kd	6.7	6.7	200.0	1
Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124	Kd	6.68	6.68	210.0	1
Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432	Kd	6.68	6.68	210.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Kd	6.66	6.66	220.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	0.83	nM	9.08	Binding constant for RET(V804M) kinase domain	22037378
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	1.2	nM	8.92	Binding constant for RET(V804L) kinase domain	22037378
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1.5	nM	8.82	Binding constant for FLT3(D835Y) kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	2.3	nM	8.64	Binding constant for KIT(L576P) kinase domain	22037378
Receptor-type tyrosine-protein kinase FLT3	Kd	=	2.4	nM	8.62	Binding constant for FLT3(D835H) kinase domain	22037378
Macrophage colony-stimulating factor 1 receptor	Kd	=	3.2	nM	8.49	Binding constant for CSF1R kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	3.6	nM	8.44	Binding constant for KIT kinase domain	22037378
5'-AMP-activated protein kinase catalytic subunit alpha-2	Kd	=	4.1	nM	8.39	Binding constant for AMPK-alpha2 kinase domain	22037378
Receptor-type tyrosine-protein kinase FLT3	Kd	=	4.2	nM	8.38	Binding constant for FLT3(ITD) kinase domain	22037378
Tyrosine-protein kinase receptor UFO	Kd	=	5.3	nM	8.28	Binding constant for AXL kinase domain	22037378
Non-receptor tyrosine-protein kinase TYK2	Kd	=	5.8	nM	8.24	Binding constant for TYK2(JH1domain-catalytic) kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	6.0	nM	8.22	Binding constant for KIT(V559D,V654A) kinase domain	22037378
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	6.4	nM	8.19	Binding constant for RET(M918T) kinase domain	22037378
Mitogen-activated protein kinase kinase kinase 7	Kd	=	7.2	nM	8.14	Binding constant for TAK1 kinase domain	22037378
Mast/stem cell growth factor receptor Kit	Kd	=	7.7	nM	8.11	Binding constant for KIT(V559D) kinase domain	22037378
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	9.2	nM	8.04	Binding constant for RET kinase domain	22037378
Epithelial discoidin domain-containing receptor 1	Kd	=	9.4	nM	8.03	Binding constant for DDR1 kinase domain	22037378
Tyrosine-protein kinase JAK2	Kd	=	9.9	nM	8.0	Binding constant for JAK2(JH1domain-catalytic) kinase domain	22037378
Serine/threonine-protein kinase Chk1	Kd	=	9.9	nM	8.0	Binding constant for CHEK1 kinase domain	22037378
Activin receptor type-1B	Kd	=	10.0	nM	8.0	Binding constant for ACVR1B kinase domain	22037378

Literature References

PubMed	DOI	Target Context	# Activities
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
22037378	10.1038/nbt.1990	Hepatocyte growth factor receptor	3
22037378	10.1038/nbt.1990	Tyrosine-protein kinase JAK1	2
22037378	10.1038/nbt.1990	Leucine-rich repeat serine/threonine-protein kinase 2	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-5	2
22037378	10.1038/nbt.1990	Non-receptor tyrosine-protein kinase TYK2	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-6	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-4	2
22037378	10.1038/nbt.1990	Serine/threonine-protein kinase B-raf	2
22037378	10.1038/nbt.1990	Cyclin-dependent kinase 4	2
22037378	10.1038/nbt.1990	Fibroblast growth factor receptor 3	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-2	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-1	2
22037378	10.1038/nbt.1990	Serine/threonine-protein kinase 16	1
22037378	10.1038/nbt.1990	Cyclin-dependent kinase 2 homolog	1

Data from ChEMBL 36 via Core Engine