Compound Detail

CHEMBL516312

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N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL516312
Phase	Preclinical
Structure Type	MOL
InChI Key	JTSLALYXYSRPGW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

339.4

MW (Da)

3.75

ALogP

HBA

HBD

94.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H13N5O
MW	339.36
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.53

Activity Summary

Kd 14 meas. best 7.62

IC50 6 meas. best 7.24

Ki 4 meas. best 6.27

EC50 3 meas. best 5.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 16 CHEMBL3938	Kd	7.62	7.62	24.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Kd	7.46	7.46	35.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	7.28	7.136	53.0	5
AP2-associated protein kinase 1 CHEMBL3830	IC50	7.24	6.8033	57.8	3
Serine/threonine-protein kinase 3 CHEMBL4708	Kd	7.12	7.12	75.0	1
TRAF2 and NCK-interacting protein kinase CHEMBL4527	Kd	6.8	6.8	160.0	1
Serine/threonine-protein kinase STK11 CHEMBL5606	Kd	6.42	6.42	380.0	2
Serine/threonine-protein kinase Nek2 CHEMBL3835	Kd	6.32	6.32	483.0	1
AP2-associated protein kinase 1 CHEMBL3830	Ki	6.27	6.27	541.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Kd	6.22	6.22	596.0	1
Cyclin-G-associated kinase CHEMBL4355	Ki	5.76	5.76	1750.0	1
Cyclin-G-associated kinase CHEMBL4355	IC50	5.49	5.49	3250.0	1
BMP-2-inducible protein kinase CHEMBL4522	Ki	5.36	5.36	4400.0	1
Dengue virus CHEMBL613757	EC50	5.1	5.1	8000.0	2
dengue virus type 2 CHEMBL613966	EC50	5.08	5.08	8370.0	1
BMP-2-inducible protein kinase CHEMBL4522	IC50	5.0	5.0	10100.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Ki	4.92	4.92	11900.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	IC50	4.7	4.7	20000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 16	Kd	=	24.0	nM	7.62	Binding affinity to human MPSK1	19035792
Serine/threonine-protein kinase pim-1	Kd	=	35.0	nM	7.46	Binding affinity to human PIM1	19035792
AP2-associated protein kinase 1	Kd	=	53.0	nM	7.28	Binding affinity to human AAK1	19035792
AP2-associated protein kinase 1	Kd	=	53.0	nM	7.28	Inhibition of AAK1	20166671
AP2-associated protein kinase 1	Kd	=	53.0	nM	7.28	Binding affinity to AAK1 (unknown origin) assessed as dissociation constant	33970631
AP2-associated protein kinase 1	IC50	=	57.81	nM	7.24	Inhibition of AAK1 (unknown origin)	38377825
AP2-associated protein kinase 1	IC50	=	57.81	nM	7.24	Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in...	38377825
Serine/threonine-protein kinase 3	Kd	=	75.0	nM	7.12	Binding affinity to human MST2	19035792
AP2-associated protein kinase 1	Kd	=	120.0	nM	6.92	Binding affinity to AAK1 (unknown origin) assessed as dissociation constant	38377825
AP2-associated protein kinase 1	Kd	=	120.0	nM	6.92	Binding affinity to wild type DNA-tagged human AAK1 (G25 to L333 residues) expre...	31136173
TRAF2 and NCK-interacting protein kinase	Kd	=	160.0	nM	6.8	Binding affinity to human TNIK	19035792
Serine/threonine-protein kinase STK11	Kd	=	380.0	nM	6.42	Inhibition of LKB1	20166671
Serine/threonine-protein kinase STK11	Kd	=	380.0	nM	6.42	Binding affinity to human LKB1	19035792
Serine/threonine-protein kinase Nek2	Kd	=	483.0	nM	6.32	Binding affinity to human NEK2	19035792
AP2-associated protein kinase 1	Ki	=	541.0	nM	6.27	Binding affinity to biotinylated AAK1 (unknown origin) incubated for 1.5 hrs by ...	31136173
Tyrosine-protein kinase receptor UFO	Kd	=	596.0	nM	6.22	Binding affinity to human AXL	19035792
AP2-associated protein kinase 1	IC50	=	1170.0	nM	5.93	Binding affinity to biotinylated AAK1 (unknown origin) incubated for 1.5 hrs by ...	31136173
Cyclin-G-associated kinase	Ki	=	1750.0	nM	5.76	Binding affinity to biotinylated GAK (unknown origin) incubated for 1.5 hrs by f...	31136173
Cyclin-G-associated kinase	IC50	=	3250.0	nM	5.49	Binding affinity to biotinylated GAK (unknown origin) incubated for 1.5 hrs by f...	31136173
BMP-2-inducible protein kinase	Ki	=	4400.0	nM	5.36	Binding affinity to biotinylated BMP2K (unknown origin) incubated for 1.5 hrs by...	31136173

Literature References

PubMed	DOI	Target Context	# Activities
19035792	10.1021/jm8011036	Unchecked	8
31136173	10.1021/acs.jmedchem.9b00136	AP2-associated protein kinase 1	5
31136173	10.1021/acs.jmedchem.9b00136	Unchecked	3
38377825	10.1016/j.ejmech.2024.116232	AP2-associated protein kinase 1	3
19035792	10.1021/jm8011036	Mitogen-activated protein kinase kinase kinase kinase 4	2
19035792	10.1021/jm8011036	Serine/threonine-protein kinase pim-1	2
19035792	10.1021/jm8011036	Atypical kinase COQ8B, mitochondrial	2
31136173	10.1021/acs.jmedchem.9b00136	Serine/threonine-protein kinase 16	2
31136173	10.1021/acs.jmedchem.9b00136	BMP-2-inducible protein kinase	2
31136173	10.1021/acs.jmedchem.9b00136	Huh-7	2
31136173	10.1021/acs.jmedchem.9b00136	Ebolavirus	2
31136173	10.1021/acs.jmedchem.9b00136	Cyclin-G-associated kinase	2
31136173	10.1021/acs.jmedchem.9b00136	dengue virus type 2	2
19035792	10.1021/jm8011036	Serine/threonine-protein kinase 16	2
19035792	10.1021/jm8011036	Tyrosine-protein kinase receptor UFO	2
19035792	10.1021/jm8011036	AP2-associated protein kinase 1	2
19035792	10.1021/jm8011036	Serine/threonine-protein kinase Nek2	2
19035792	10.1021/jm8011036	Serine/threonine-protein kinase 3	2
19035792	10.1021/jm8011036	TRAF2 and NCK-interacting protein kinase	2
19035792	10.1021/jm8011036	Serine/threonine-protein kinase STK11	2

Data from ChEMBL 36 via Core Engine