Compound Detail

CHEMBL3544932

TAK-901

Phase I

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Phase I

CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3544932
Name	TAK-901
Phase	Phase I
Structure Type	MOL
InChI Key	WKDACQVEJIVHMZ-UHFFFAOYSA-N

Known Names

Tak-901

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

504.7

MW (Da)

4.62

ALogP

HBA

HBD

95.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C28H32N4O3S
MW	504.66
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.13

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Serine/threonine-protein kinase Aurora-B inhibitor	INHIBITOR	Aurora kinase B	✓	✓

Indications

Leukemia, Lymphocytic, Chronic, B-Cell Leukemia, Myelogenous, Chronic, BCR-ABL Positive Leukemia, Myeloid, Acute Lymphoma Multiple Myeloma Myelodysplastic Syndromes Primary Myelofibrosis Primary Myelofibrosis Waldenstrom Macroglobulinemia

Activity Summary

Kd 82 meas. best 7.85

IC50 4 meas. best 7.82

Ki 1 meas. best 10.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B/Inner centromere protein CHEMBL3430907	Ki	10.7	10.7	0.0	1
Aurora kinase A CHEMBL4722	Kd	7.85	7.735	14.0	2
Aurora kinase B/Inner centromere protein CHEMBL3430907	IC50	7.82	7.82	15.0	1
Aurora kinase A/Targeting protein for Xklp2 CHEMBL3883304	IC50	7.68	7.68	21.0	1
Ephrin type-A receptor 4 CHEMBL3988	Kd	7.66	7.66	22.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	7.66	7.66	22.0	1
Interleukin-1 receptor-associated kinase 3 CHEMBL5081	Kd	7.57	7.57	27.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	7.39	7.39	41.0	1
Aurora kinase B CHEMBL2185	Kd	7.36	7.36	44.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Kd	7.04	7.04	92.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	7.02	7.02	95.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.98	6.98	105.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	6.96	6.96	111.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Kd	6.94	6.94	115.0	1
Breakpoint cluster region protein CHEMBL5146	Kd	6.88	6.88	133.0	1
Tyrosine-protein kinase HCK CHEMBL3234	Kd	6.84	6.84	143.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Kd	6.75	6.75	180.0	1
Ephrin type-A receptor 2 CHEMBL2068	Kd	6.75	6.75	178.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	6.72	6.72	190.0	1
TGF-beta receptor type-1 CHEMBL4439	Kd	6.71	6.71	197.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	6.69	6.69	205.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	6.65	6.65	222.0	1
General transcription and DNA repair factor IIH helicase subunit XPD CHEMBL4105743	Kd	6.61	6.61	246.0	1
Activin receptor type-1 CHEMBL5903	Kd	6.6	6.6	249.0	1
Focal adhesion kinase 1 CHEMBL2695	Kd	6.58	6.58	264.0	1
Tyrosine-protein kinase Tec CHEMBL4246	Kd	6.55	6.55	282.0	1
Activated CDC42 kinase 1 CHEMBL4599	Kd	6.55	6.55	281.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.51	6.51	310.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Kd	6.48	6.48	328.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Kd	6.45	6.45	357.0	1
5'-AMP-activated protein kinase subunit gamma-1 CHEMBL2393	Kd	6.45	6.45	355.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	6.38	6.38	422.0	1
Ephrin type-B receptor 6 CHEMBL5836	Kd	6.35	6.35	451.0	1
5'-AMP-activated protein kinase subunit gamma-2 CHEMBL2453	Kd	6.29	6.29	509.0	1
Ephrin type-A receptor 5 CHEMBL3987	Kd	6.29	6.29	508.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.26	6.26	554.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	6.25	6.25	558.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Kd	6.24	6.24	574.0	1
Ephrin type-A receptor 7 CHEMBL4602	Kd	6.21	6.21	615.0	1
Ephrin type-B receptor 4 CHEMBL5147	Kd	6.18	6.18	656.0	1
Ephrin type-B receptor 2 CHEMBL3290	Kd	6.17	6.17	669.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	6.16	6.16	695.0	1
NUAK family SNF1-like kinase 2 CHEMBL5698	Kd	6.15	6.15	705.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Kd	6.07	6.07	849.0	1
High affinity nerve growth factor receptor CHEMBL2815	Kd	6.07	6.07	843.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	Kd	6.05	6.05	899.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	6.02	6.02	949.0	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Kd	5.99	5.99	1035.0	1
G protein-coupled receptor kinase 6 CHEMBL6144	Kd	5.92	5.92	1189.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	5.87	5.87	1348.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	15.33	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B/Inner centromere protein	Ki	=	0.02	nM	10.7	Inhibition of Aurora B/INCENP (unknown origin) assessed as affinity constant pre...	28918096
Aurora kinase A	Kd	=	14.02	nM	7.85	Further kinetic evaluation of compounds supplied by Sanofi against AuroraA withi...	-
Aurora kinase B/Inner centromere protein	IC50	=	15.0	nM	7.82	Inhibition of Aurora B/INCENP (unknown origin) pre-incubated for 1 hr followed b...	28918096
Aurora kinase A/Targeting protein for Xklp2	IC50	=	21.0	nM	7.68	Inhibition of Aurora A/TPX2 (unknown origin) pre-incubated for 1 hr followed by ...	28918096
Ephrin type-A receptor 4	Kd	=	22.0	nM	7.66	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Yes	Kd	=	22.0	nM	7.66	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Aurora kinase A	Kd	=	24.0	nM	7.62	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Interleukin-1 receptor-associated kinase 3	Kd	=	27.0	nM	7.57	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase PLK4	Kd	=	41.0	nM	7.39	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Aurora kinase B	Kd	=	44.0	nM	7.36	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Proto-oncogene tyrosine-protein kinase Src	Kd	=	92.0	nM	7.04	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Fyn	Kd	=	95.0	nM	7.02	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Lck	Kd	=	105.0	nM	6.98	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	111.0	nM	6.96	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase SIK2	Kd	=	115.0	nM	6.94	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Breakpoint cluster region protein	Kd	=	133.0	nM	6.88	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase HCK	Kd	=	143.0	nM	6.84	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Protein-tyrosine kinase 6	Kd	=	180.0	nM	6.75	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Ephrin type-A receptor 2	Kd	=	178.0	nM	6.75	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Protein-tyrosine kinase 2-beta	Kd	=	190.0	nM	6.72	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	4
33691794	10.1186/s13148-021-01037-1	A549	4
28918096	10.1016/j.ejmech.2017.08.045	Aurora kinase B/Inner centromere protein	3
-	10.6019/CHEMBL3885741	Aurora kinase A	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29191878	10.1126/science.aan4368	Actin-related protein 2	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	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	Actin-related protein 3	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	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
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine