Compound Detail

CHEMBL1945559

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Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1945559
Phase	Preclinical
Structure Type	MOL
InChI Key	OWAWOKKHZNRHGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

363.2

MW (Da)

2.96

ALogP

HBA

HBD

69.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16Cl2N4O
MW	363.25
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-0.14

Activity Summary

IC50 24 meas. best 7.22

Ki 5 meas. best 6.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	7.22	7.22	60.0	1
Unchecked CHEMBL612545	IC50	7.11	6.875	77.0	2
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	IC50	7.08	7.08	83.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	7.05	7.05	90.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Ki	6.85	6.85	140.0	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.66	6.66	220.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	6.62	6.62	240.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	IC50	6.52	6.52	300.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	IC50	6.51	6.51	310.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	6.48	6.48	330.0	1
Unchecked CHEMBL612545	Ki	6.07	5.81	850.0	2
Protein kinase C theta type CHEMBL3920	IC50	5.85	5.85	1400.0	1
MAP kinase-activated protein kinase 5 CHEMBL3094	IC50	5.77	5.77	1700.0	1
MV4-11 CHEMBL613835	IC50	5.68	5.68	2070.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.66	5.66	2200.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.6	5.6	2500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.51	5.51	3100.0	1
MOLM-13 CHEMBL3706572	IC50	5.49	5.49	3250.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.45	5.39	3570.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.33	5.33	4700.0	1
K562 CHEMBL385	IC50	5.19	5.19	6490.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.14	5.14	7200.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.11	5.11	7700.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.07	5.07	8600.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	Ki	4.57	4.57	26900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	IC50	=	60.0	nM	7.22	Inhibition of PIM1 using ATP as substrate	22136433
Unchecked	IC50	=	77.0	nM	7.11	Inhibition of PKA using ATP as substrate	22136433
Calcium/calmodulin-dependent protein kinase type II subunit beta	IC50	=	83.0	nM	7.08	Inhibition of CaMK2 using ATP as substrate	22136433
Serine/threonine-protein kinase pim-3	IC50	=	90.0	nM	7.05	Inhibition of PIM3 using ATP as substrate	22136433
Dual specificity protein kinase CLK1	Ki	=	140.0	nM	6.85	Inhibition of full length wild type CLK1 (unknown origin) expressed in HEK293 ce...	32787076
Dual specificity protein kinase CLK1	Ki	=	140.0	nM	6.85	Inhibition of CLK1 (unknown origin)	33528252
Rho-associated protein kinase 2	IC50	=	220.0	nM	6.66	Inhibition of ROCK2 using ATP as substrate	22136433
Unchecked	IC50	=	230.0	nM	6.64	Inhibition of S6K using ATP as substrate	22136433
Serine/threonine-protein kinase pim-2	IC50	=	240.0	nM	6.62	Inhibition of PIM2 using ATP as substrate	22136433
Serine/threonine-protein kinase N2	IC50	=	300.0	nM	6.52	Inhibition of PKN2 using ATP as substrate	22136433
Serine/threonine-protein kinase N1	IC50	=	310.0	nM	6.51	Inhibition of PKN1 using ATP as substrate	22136433
Casein kinase I isoform alpha	IC50	=	330.0	nM	6.48	Inhibition of CK1alpha using ATP as substrate	22136433
Unchecked	Ki	=	850.0	nM	6.07	Inhibition of recombinant CLK3 A319V mutant (unknown origin) using Ac-ERMRPRKRQG...	32787076
Protein kinase C theta type	IC50	=	1400.0	nM	5.85	Inhibition of PKCtheta using ATP as substrate	22136433
MAP kinase-activated protein kinase 5	IC50	=	1700.0	nM	5.77	Inhibition of MK5 using ATP as substrate	22136433
MV4-11	IC50	=	2070.0	nM	5.68	Growth inhibition of human MV4-11 cells after 48 hrs by WST-1 assay	22136433
Protein kinase C alpha type	IC50	=	2200.0	nM	5.66	Inhibition of PKCalpha using ATP as substrate	22136433
Phosphatidylinositol 4-kinase beta	IC50	=	2500.0	nM	5.6	Inhibition of PI4Kbeta using ATP as substrate	22136433
Unchecked	Ki	=	2810.0	nM	5.55	Inhibition of CLK1 V324A mutant (unknown origin) expressed in HEK293 cells incub...	32787076
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3100.0	nM	5.51	Inhibition of PI3Kgamma using ATP as substrate	22136433

Literature References

PubMed	DOI	Target Context	# Activities
22136433	10.1021/jm201286z	Unchecked	6
32787076	10.1021/acs.jmedchem.0c00898	Unchecked	6
23814490	10.1593/neo.13172	Unchecked	5
22136433	10.1021/jm201286z	Glycogen synthase kinase-3 beta	2
22136433	10.1021/jm201286z	Tyrosine-protein kinase ABL1	2
23814490	10.1593/neo.13172	HCT-116	2
22136433	10.1021/jm201286z	Fibroblast growth factor receptor 3	2
22136433	10.1021/jm201286z	Serine/threonine-protein kinase PLK1	2
22136433	10.1021/jm201286z	Serine/threonine-protein kinase pim-3	2
22136433	10.1021/jm201286z	Serine/threonine-protein kinase pim-2	2
22136433	10.1021/jm201286z	Serine/threonine-protein kinase pim-1	2
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity protein kinase CLK1	2
22136433	10.1021/jm201286z	Receptor tyrosine-protein kinase erbB-2	2
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity protein kinase CLK3	2
22136433	10.1021/jm201286z	NON-PROTEIN TARGET	2
22136433	10.1021/jm201286z	Serine/threonine-protein kinase haspin	1
22136433	10.1021/jm201286z	Tyrosine-protein kinase Fes/Fps	1
22136433	10.1021/jm201286z	Death-associated protein kinase 3	1
22136433	10.1021/jm201286z	Casein kinase II subunit alpha'	1
22136433	10.1021/jm201286z	Dual specificity protein kinase CLK1	1

Data from ChEMBL 36 via Core Engine