Compound Detail

CHEMBL3991933

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Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3991933
Phase	Preclinical
Structure Type	MOL
InChI Key	JUUFLLKHNYWHKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

308.4

MW (Da)

3.11

ALogP

HBA

HBD

95.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16N6O
MW	308.35
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.19

Activity Summary

Kd 39 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase N3 CHEMBL3627581	Kd	7.89	7.89	13.0	1
Dual specificity testis-specific protein kinase 2 CHEMBL2069163	Kd	7.75	7.75	18.0	1
Activin receptor type-1 CHEMBL5903	Kd	7.4	7.4	40.0	1
Bone morphogenetic protein receptor type-1B CHEMBL5476	Kd	6.91	6.91	123.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	6.86	6.86	139.0	1
Casein kinase I isoform delta CHEMBL2828	Kd	6.82	6.82	152.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	6.8	6.8	158.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	6.75	6.75	178.0	1
Serine/threonine-protein kinase NLK CHEMBL5364	Kd	6.35	6.35	449.0	1
Activin receptor type-1B CHEMBL5310	Kd	6.12	6.12	767.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	6.05	6.05	881.0	1
Activin receptor type-2B CHEMBL5466	Kd	6.04	6.04	901.0	1
Mitogen-activated protein kinase kinase kinase 1 CHEMBL3956	Kd	5.98	5.98	1055.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	5.96	5.96	1094.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	Kd	5.89	5.89	1281.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	5.79	5.79	1603.0	1
Serine/threonine-protein kinase TAO2 CHEMBL1075195	Kd	5.76	5.76	1734.0	1
LIM domain kinase 1 CHEMBL3836	Kd	5.73	5.73	1850.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Kd	5.72	5.72	1922.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Kd	5.7	5.7	2013.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Kd	5.68	5.68	2098.0	1
Serine/threonine-protein kinase 26 CHEMBL5941	Kd	5.66	5.66	2190.0	1
Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199	Kd	5.62	5.62	2375.0	1
TGF-beta receptor type-1 CHEMBL4439	Kd	5.61	5.61	2473.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Kd	5.52	5.52	3007.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	5.49	5.49	3252.0	1
Casein kinase I isoform alpha CHEMBL2793	Kd	5.48	5.48	3304.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	5.47	5.47	3416.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	Kd	5.46	5.46	3498.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	5.44	5.44	3609.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	Kd	5.43	5.43	3730.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Kd	5.42	5.42	3777.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	5.42	5.42	3840.0	1
Calcium/calmodulin-dependent protein kinase type IV CHEMBL2494	Kd	5.22	5.22	5955.0	1
Deoxycytidine kinase CHEMBL2447	Kd	5.21	5.21	6175.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	5.15	5.15	7044.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Kd	5.08	5.08	8215.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Kd	4.8	4.8	15891.0	1
Protein kinase C alpha type CHEMBL299	Kd	4.66	4.66	21773.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase N3	Kd	=	13.0	nM	7.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity testis-specific protein kinase 2	Kd	=	18.0	nM	7.75	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Activin receptor type-1	Kd	=	40.0	nM	7.4	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Bone morphogenetic protein receptor type-1B	Kd	=	123.0	nM	6.91	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Discoidin domain-containing receptor 2	Kd	=	139.0	nM	6.86	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase I isoform delta	Kd	=	152.0	nM	6.82	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase I isoform epsilon	Kd	=	158.0	nM	6.8	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Receptor-interacting serine/threonine-protein kinase 2	Kd	=	178.0	nM	6.75	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase NLK	Kd	=	449.0	nM	6.35	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Activin receptor type-1B	Kd	=	767.0	nM	6.12	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Epithelial discoidin domain-containing receptor 1	Kd	=	881.0	nM	6.05	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Activin receptor type-2B	Kd	=	901.0	nM	6.04	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase 1	Kd	=	1055.0	nM	5.98	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase TAO1	Kd	=	1094.0	nM	5.96	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Bone morphogenetic protein receptor type-1A	Kd	=	1281.0	nM	5.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	1603.0	nM	5.79	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase TAO2	Kd	=	1734.0	nM	5.76	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
LIM domain kinase 1	Kd	=	1850.0	nM	5.73	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity mitogen-activated protein kinase kinase 2	Kd	=	1922.0	nM	5.72	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase 16	Kd	=	2013.0	nM	5.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	5
29191878	10.1126/science.aan4368	Actin-related protein 3	1
29191878	10.1126/science.aan4368	Mitogen-activated protein kinase kinase kinase 20	1
29191878	10.1126/science.aan4368	Beta-adrenergic receptor kinase 1	1
29191878	10.1126/science.aan4368	Adenosine kinase	1
29191878	10.1126/science.aan4368	Uncharacterized aarF domain-containing protein kinase 5	1
29191878	10.1126/science.aan4368	Atypical kinase COQ8A, mitochondrial	1
29191878	10.1126/science.aan4368	AarF domain-containing protein kinase 1	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
29191878	10.1126/science.aan4368	Activin receptor type-1	1
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1
29191878	10.1126/science.aan4368	Actin-related protein 2	1
29191878	10.1126/science.aan4368	Long-chain-fatty-acid--CoA ligase 5	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 3	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 1	1
29191878	10.1126/science.aan4368	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1

Data from ChEMBL 36 via Core Engine