Compound Detail

CHEMBL3699142

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CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3699142
Phase	Preclinical
Structure Type	MOL
InChI Key	FLBNLJLONKAPLR-DQSJHHFOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

464.6

MW (Da)

4.17

ALogP

HBA

HBD

73.5

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H28N4O2
MW	464.57
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-0.72

Activity Summary

Kd 51 meas. best 7.7

IC50 15 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.52	8.17	3.0	2
Aurora kinase B-B CHEMBL3638361	IC50	8.52	8.52	3.0	2
Aurora kinase B CHEMBL2185	IC50	8.52	8.52	3.0	2
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	IC50	8.4	8.4	4.0	2
Aurora kinase C CHEMBL3935	IC50	7.82	7.82	15.0	1
Cyclin-dependent kinase-like 5 CHEMBL1163112	Kd	7.7	7.7	20.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	7.6	7.6	25.0	3
Aurora kinase A CHEMBL4722	IC50	7.6	7.6	25.0	2
Aurora kinase A-A CHEMBL5169182	IC50	7.6	7.6	25.0	1
Aurora kinase B CHEMBL2185	Kd	7.23	7.23	59.0	1
Aurora kinase A CHEMBL4722	Kd	7.23	7.23	59.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	7.03	7.03	94.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Kd	7.01	7.01	97.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.94	6.94	115.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	6.87	6.87	136.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.83	6.83	148.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	6.75	6.75	177.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Kd	6.74	6.74	181.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	6.73	6.73	187.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	6.64	6.64	227.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Kd	6.55	6.55	279.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	6.48	6.48	333.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Kd	6.42	6.42	385.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Kd	6.39	6.39	408.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	6.33	6.33	469.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Kd	6.31	6.31	491.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Kd	6.23	6.23	588.0	1
Serine/threonine-protein kinase ULK3 CHEMBL5047	Kd	6.21	6.21	612.0	1
Serine/threonine-protein kinase LATS1 CHEMBL6167	Kd	6.2	6.2	635.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Kd	6.13	6.13	734.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	6.13	6.13	736.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Kd	6.12	6.12	759.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	Kd	6.1	6.1	799.0	1
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	Kd	6.06	6.06	875.0	1
Tyrosine-protein kinase HCK CHEMBL3234	Kd	6.05	6.05	900.0	1
Tyrosine-protein kinase Tec CHEMBL4246	Kd	6.05	6.05	885.0	1
Cyclin-dependent kinase 3 CHEMBL4442	Kd	6.05	6.05	897.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Kd	6.04	6.04	918.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	5.96	5.96	1096.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	5.96	5.96	1107.0	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Kd	5.95	5.95	1114.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	5.93	5.93	1163.0	1
Serine/threonine-protein kinase 4 CHEMBL4598	Kd	5.9	5.9	1265.0	1
Midasin CHEMBL4105779	Kd	5.88	5.88	1315.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Kd	5.87	5.87	1357.0	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Kd	5.84	5.84	1459.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	5.83	5.83	1494.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	5.83	5.83	1480.0	1
Activated CDC42 kinase 1 CHEMBL4599	Kd	5.81	5.81	1549.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	5.8	5.8	1592.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Cmax	2700.0	nM	Mus musculus
Cmax	380.0	nM	Mus musculus
Cmax	460.0	nM	Mus musculus
Cmax	13.0	nM	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B-B	IC50	=	3.0	nM	8.52	Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase a...	-
Aurora kinase B	IC50	=	3.0	nM	8.52	Inhibition of Aurora B (unknown origin)	38401190
Unchecked	IC50	=	3.0	nM	8.52	Inhibition of Xenopus laevis Aurora kinase B	32693295
Aurora kinase B-B	IC50	=	3.0	nM	8.52	Inhibition of Xenopus laevis Aurora Kinase B	35849914
Aurora kinase B	IC50	=	3.0	nM	8.52	Inhibition of recombinant human full-length His-tagged Aurora B expressed in bac...	32717530
Dual specificity mitogen-activated protein kinase kinase 2	IC50	=	4.0	nM	8.4	Inhibition of human MEK2	35849914
Dual specificity mitogen-activated protein kinase kinase 2	IC50	=	4.0	nM	8.4	Inhibition of human MEK2	32693295
Unchecked	IC50	=	15.0	nM	7.82	Inhibition of Xenopus laevis Aurora Kinase C	35849914
Aurora kinase C	IC50	=	15.0	nM	7.82	Inhibition of human Aurora C	32693295
Cyclin-dependent kinase-like 5	Kd	=	20.0	nM	7.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Aurora kinase A	IC50	=	25.0	nM	7.6	Inhibition of Aurora A (unknown origin)	32717530
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	25.0	nM	7.6	Inhibition of human MEK1	32693295
Aurora kinase A	IC50	=	25.0	nM	7.6	Inhibition of human Aurora A	32693295
Aurora kinase A-A	IC50	=	25.0	nM	7.6	Inhibition of Xenopus laevis Aurora Kinase A	35849914
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	25.0	nM	7.6	Inhibition of human MEK1	35849914
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	25.0	nM	7.6	Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase a...	-
Aurora kinase A	Kd	=	59.0	nM	7.23	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Aurora kinase B	Kd	=	59.0	nM	7.23	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Yes	Kd	=	94.0	nM	7.03	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Lyn	Kd	=	97.0	nM	7.01	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	5
35849914	10.1016/j.bmc.2022.116922	ADMET	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29191878	10.1126/science.aan4368	Actin-related protein 3	1
29191878	10.1126/science.aan4368	Adenylate kinase 2, mitochondrial	1
29191878	10.1126/science.aan4368	Beta-adrenergic receptor kinase 1	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
38401190	10.1016/j.ejmech.2024.116255	Aurora kinase B	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