Compound Detail

CHEMBL1094408

NMS-1286937

Enter ChEMBL ID:

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

COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1094408
Name	NMS-1286937
Phase	Preclinical
Structure Type	MOL
InChI Key	SWTRIZHCIUWGAU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

448.5

MW (Da)

1.58

ALogP

HBA

HBD

114.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H28N8O2
MW	448.53
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.29

Activity Summary

IC50 31 meas. best 8.52

Kd 11 meas. best 7.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.52	7.962	3.0	5
OPM-2 CHEMBL2366353	IC50	8.4	8.4	4.0	1
HEL CHEMBL613888	IC50	8.3	8.3	5.0	1
KARPAS-299 CHEMBL2366156	IC50	8.3	8.3	5.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	8.15	8.075	7.0	2
Jurkat CHEMBL397	IC50	8.1	8.1	8.0	1
A2780 CHEMBL614004	IC50	8.05	8.005	9.0	2
A-431 CHEMBL614069	IC50	8.0	8.0	10.0	1
PANC-1 CHEMBL614139	IC50	7.66	7.66	22.0	1
HCT-116 CHEMBL394	IC50	7.6	7.6	25.0	1
Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002	Kd	7.57	7.57	27.0	1
MIA PaCa-2 CHEMBL614725	IC50	7.36	7.36	44.0	1
MCF7 CHEMBL387	IC50	7.36	7.36	44.0	1
LoVo CHEMBL614721	IC50	7.18	7.145	66.0	2
NHDF CHEMBL614200	IC50	7.14	7.14	73.0	1
Unchecked CHEMBL612545	IC50	6.94	6.48	115.0	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.8	6.8	160.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.66	6.66	219.0	1
Unchecked CHEMBL612545	Kd	6.63	6.63	233.0	1
Serine/threonine-protein kinase PLK2 CHEMBL5938	IC50	6.62	6.62	238.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.46	6.46	347.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	6.45	6.45	355.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	IC50	6.35	6.35	450.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.23	6.23	587.0	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	5.79	5.79	1628.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	5.75	5.75	1796.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.72	5.72	1904.0	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Kd	5.61	5.61	2455.0	1
Myosin light chain kinase CHEMBL4627	Kd	5.53	5.53	2939.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	5.49	5.49	3203.0	1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma CHEMBL1770034	Kd	5.4	5.4	4015.0	1
Casein kinase I isoform delta CHEMBL2828	Kd	5.32	5.32	4821.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Kd	5.29	5.29	5166.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	4.35	4.35	44909.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2919.93	ng.hr.mL-1	Mus musculus
AUC	610.0	ng.hr.mL-1	Mus musculus
CL	208.33	mL.min-1.kg-1	Rattus norvegicus
CL	10.0	mL.min-1.kg-1	Homo sapiens
CL	59.17	mL.min-1.kg-1	Mus musculus
Cmax	6070.0	nM	Mus musculus
Cmax	850.0	nM	Mus musculus
F	13.7	%	Mus musculus
T1/2	0.73	hr	Mus musculus
T1/2	0.86	hr	Mus musculus
Tmax	0.42	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3.0	nM	8.52	Antiproliferative activity against human KU812 cells assessed as intracellular A...	20397705
NON-PROTEIN TARGET	IC50	=	4.0	nM	8.4	Antiproliferative activity against human NCI-H929 cells assessed as intracellula...	20397705
OPM-2	IC50	=	4.0	nM	8.4	Antiproliferative activity against human OPM2 cells assessed as intracellular AT...	20397705
KARPAS-299	IC50	=	5.0	nM	8.3	Antiproliferative activity against human KARPAS299 cells assessed as intracellul...	20397705
HEL	IC50	=	5.0	nM	8.3	Antiproliferative activity against HEL cells assessed as intracellular ATP level...	20397705
Serine/threonine-protein kinase PLK1	IC50	=	7.0	nM	8.15	Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm...	20397705
Jurkat	IC50	=	8.0	nM	8.1	Antiproliferative activity against human Jurkat cells assessed as intracellular ...	20397705
A2780	IC50	=	9.0	nM	8.05	Antiproliferative activity against human A2780 cells assessed as intracellular A...	20397705
A-431	IC50	=	10.0	nM	8.0	Antiproliferative activity against human A431 cells assessed as intracellular AT...	20397705
Serine/threonine-protein kinase PLK1	IC50	=	10.0	nM	8.0	Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the...	-
A2780	IC50	=	11.0	nM	7.96	Antiproliferative activity against human cis platinum-resistant A2780 cells asse...	20397705
NON-PROTEIN TARGET	IC50	=	14.0	nM	7.85	Antiproliferative activity against human A2780-1A9 cells assessed as intracellul...	20397705
NON-PROTEIN TARGET	IC50	=	16.0	nM	7.8	Antiproliferative activity against human patlitaxel-resistant A2780-1A9 cells as...	20397705
PANC-1	IC50	=	22.0	nM	7.66	Antiproliferative activity against human PANC1 cells assessed as intracellular A...	20397705
HCT-116	IC50	=	25.0	nM	7.6	Antiproliferative activity against human HCT116 cells assessed as intracellular ...	20397705
Inosine-5'-monophosphate dehydrogenase 2	Kd	=	27.0	nM	7.57	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
MCF7	IC50	=	44.0	nM	7.36	Antiproliferative activity against human MCF7 cells assessed as intracellular AT...	20397705
MIA PaCa-2	IC50	=	44.0	nM	7.36	Antiproliferative activity against human MIAPaCa2 cells assessed as intracellula...	20397705
NON-PROTEIN TARGET	IC50	=	57.0	nM	7.24	Antiproliferative activity against human A2780/ADR cells assessed as intracellul...	20397705
LoVo	IC50	=	66.0	nM	7.18	Antiproliferative activity against human LoVo cells assessed as intracellular AT...	20397705

Literature References

PubMed	DOI	Target Context	# Activities
20397705	10.1021/jm901713n	Unchecked	123
20397705	10.1021/jm901713n	A2780	12
20397705	10.1021/jm901713n	Mus musculus	11
20397705	10.1021/jm901713n	HCT-116	8
20397705	10.1021/jm901713n	NON-PROTEIN TARGET	5
29191878	10.1126/science.aan4368	Unchecked	5
20397705	10.1021/jm901713n	LoVo	2
20397705	10.1021/jm901713n	No relevant target	2
20397705	10.1021/jm901713n	Vascular endothelial growth factor receptor 3	1
20397705	10.1021/jm901713n	Cyclin-dependent kinase 4/cyclin D1	1
20397705	10.1021/jm901713n	Cyclin-dependent kinase 7	1
29191878	10.1126/science.aan4368	Mitogen-activated protein kinase kinase kinase 20	1
20397705	10.1021/jm901713n	ALK tyrosine kinase receptor	1
20397705	10.1021/jm901713n	RAC-alpha serine/threonine-protein kinase	1
20397705	10.1021/jm901713n	Tyrosine-protein kinase ABL1	1
20397705	10.1021/jm901713n	Mast/stem cell growth factor receptor Kit	1
20397705	10.1021/jm901713n	Cyclin-dependent kinase 5/CDK5 activator 1	1
20397705	10.1021/jm901713n	Cyclin-dependent kinase 1/cyclin B1	1
20397705	10.1021/jm901713n	Cyclin-dependent kinase 2/cyclin A	1
20397705	10.1021/jm901713n	Serine/threonine-protein kinase PLK3	1

Data from ChEMBL 36 via Core Engine