Compound Detail

CHEMBL402548

DANUSERTIB

🧪 Phase II

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🧪 Phase II

CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402548
Name	DANUSERTIB
Phase	Phase II
Structure Type	MOL
InChI Key	XKFTZKGMDDZMJI-HSZRJFAPSA-N

Known Names

Danusertib Pha-739358

Targets

134

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

474.6

MW (Da)

2.64

ALogP

HBA

HBD

93.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem

-sertib

Extended Properties

Molecular Formula	C26H30N6O3
MW	474.57
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.34

Mechanism of Action

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

Indications

Leukemia Multiple Myeloma Prostatic Neoplasms, Castration-Resistant

Activity Summary

Kd 78 meas. best 8.67

IC50 46 meas. best 8.3

EC50 6 meas. best 7.1

Ki 4 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	Kd	8.67	8.3586	2.2	7
Aurora kinase A CHEMBL4722	Ki	8.6	8.245	2.5	2
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.3	8.0	5.0	3
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	8.3	8.3	5.0	1
Breakpoint cluster region protein CHEMBL5146	Kd	8.3	8.3	5.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	8.22	8.22	6.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	8.0	8.0	10.0	1
Aurora kinase A CHEMBL4722	IC50	7.89	7.89	13.0	6
Ephrin type-B receptor 4 CHEMBL5147	Kd	7.75	7.75	18.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	7.62	7.62	24.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.62	7.62	24.0	1
Ephrin type-A receptor 2 CHEMBL2068	Kd	7.62	7.62	24.0	1
Aurora kinase B CHEMBL2185	IC50	7.6	7.1625	25.0	8
NUAK family SNF1-like kinase 2 CHEMBL5698	Kd	7.6	7.6	25.0	1
A2780 CHEMBL614004	IC50	7.55	6.05	28.0	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.52	7.52	30.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.51	7.51	31.0	1
HCT-116 CHEMBL394	IC50	7.51	7.51	31.0	2
Focal adhesion kinase 1 CHEMBL2695	Kd	7.48	7.48	33.0	1
Ephrin type-A receptor 7 CHEMBL4602	Kd	7.4	7.4	40.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.33	7.33	47.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	7.31	7.31	49.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	7.3	7.3	50.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Kd	7.28	7.28	53.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	7.26	7.26	55.0	1
Activated CDC42 kinase 1 CHEMBL4599	Kd	7.23	7.23	59.0	1
Aurora kinase C CHEMBL3935	IC50	7.21	7.21	61.0	5
Aurora kinase C CHEMBL3935	Ki	7.21	7.21	61.0	1
Ephrin type-B receptor 2 CHEMBL3290	Kd	7.2	7.2	63.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Kd	7.16	7.16	69.0	1
Aurora kinase B CHEMBL2185	Ki	7.1	7.1	79.0	1
5'-AMP-activated protein kinase subunit gamma-1 CHEMBL2393	Kd	7.1	7.1	79.0	1
MCF7 CHEMBL387	IC50	7.1	7.1	80.0	1
HCT-116 CHEMBL394	EC50	7.1	7.1	80.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Kd	7.09	7.09	81.0	1
Ephrin type-A receptor 5 CHEMBL3987	Kd	7.06	7.06	88.0	1
5'-AMP-activated protein kinase subunit gamma-2 CHEMBL2453	Kd	7.03	7.03	93.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	6.97	6.97	108.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	6.95	6.95	112.0	1
General transcription and DNA repair factor IIH helicase subunit XPD CHEMBL4105743	Kd	6.87	6.87	134.0	1
Aurora kinase B CHEMBL2185	Kd	6.86	6.86	139.0	1
Tyrosine-protein kinase HCK CHEMBL3234	Kd	6.86	6.86	137.0	1
HeLa CHEMBL399	IC50	6.85	6.85	140.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	6.85	6.85	142.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	6.82	6.82	153.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	EC50	6.82	6.82	150.0	1
MOLT-4 CHEMBL614177	EC50	6.82	6.82	150.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.81	6.81	155.0	1
Ephrin type-A receptor 4 CHEMBL3988	Kd	6.8	6.8	159.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.79	6.79	161.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	3084.7	ng.hr.mL-1	Mus musculus
CL	60.0	mL.min-1.kg-1	Mus musculus
CL	28.33	mL.min-1.kg-1	Mus musculus
Cmax	9600.0	nM	Mus musculus
T1/2	1.4	hr	Mus musculus
T1/2	3.7	hr	Mus musculus
Vd	2.7	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	Kd	=	2.155	nM	8.67	Multi-Cycle Kinetic parameter establishment of 8 compounds to gain n=3 Completed...	-
Aurora kinase A	Ki	=	2.5	nM	8.6	Inhibition of Aurora A kinase	17125279
Aurora kinase A	Kd	=	2.667	nM	8.57	Multi-Cycle Kinetic parameter establishment of 8 compounds to gain n=3Completed ...	-
Aurora kinase A	Kd	=	3.387	nM	8.47	Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3	-
Aurora kinase A	Kd	=	3.72	nM	8.43	Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3	-
Aurora kinase A	Kd	=	3.943	nM	8.4	Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3	-
Tyrosine-protein kinase ABL1	IC50	=	5.0	nM	8.3	Inhibition of Bcr-Abl T315I mutant	20604564
Serine/threonine-protein kinase PLK4	Kd	=	5.0	nM	8.3	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Breakpoint cluster region protein	Kd	=	5.0	nM	8.3	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	6.0	nM	8.22	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase ABL1	IC50	=	7.943	nM	8.1	Inhibition of ABL1 (unknown origin)	23937569
Aurora kinase A	Kd	=	9.799	nM	8.01	Further kinetic evaluation of compounds supplied by Sanofi against AuroraA withi...	-
Tyrosine-protein kinase ABL2	Kd	=	10.0	nM	8.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Aurora kinase A	Kd	=	11.0	nM	7.96	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Aurora kinase A	IC50	=	13.0	nM	7.89	Inhibition of Aurora A (unknown origin) by biochemical kinase assay	32035750
Aurora kinase A	IC50	=	13.0	nM	7.89	Inhibition of Aurora A kinase	17125279
Aurora kinase A	IC50	=	13.0	nM	7.89	Inhibition of aurora A (unknown origin)	36126386
Aurora kinase A	IC50	=	13.0	nM	7.89	Inhibition of AURA (unknown origin)	35167283
Aurora kinase A	Ki	=	13.0	nM	7.89	Inhibition of Aurora A kinase	18243698
Aurora kinase A	IC50	=	13.0	nM	7.89	Inhibition of Aurora A kinase (unknown origin)	28918096

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3885741	Aurora kinase A	18
17125279	10.1021/jm060897w	Mus musculus	5
33691794	10.1186/s13148-021-01037-1	A549	4
30647879	10.1039/C8MD00319J	Trypanosoma brucei brucei	4
29191878	10.1126/science.aan4368	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
17125279	10.1021/jm060897w	HCT-116	3
19320489	10.1021/jm8012129	Mus musculus	3
-	10.6019/CHEMBL3301361	No relevant target	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
24910766	10.1039/c4md00045e	Leishmania major	2
17125279	10.1021/jm060897w	Aurora kinase A	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL3832761	Trypanosoma brucei	2
22889561	10.1016/j.ejmech.2012.07.038	ADMET	2
17125279	10.1021/jm060897w	HL-60	2
17125279	10.1021/jm060897w	High affinity nerve growth factor receptor	1
17125279	10.1021/jm060897w	Mast/stem cell growth factor receptor Kit	1
17125279	10.1021/jm060897w	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine