Compound Detail

CHEMBL215152

DEFOSBARASERTIB

🧪 Phase II

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🧪 Phase II

CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL215152
Name	DEFOSBARASERTIB
Phase	Phase II
Structure Type	MOL
InChI Key	QYZOGCMHVIGURT-UHFFFAOYSA-N

Known Names

Azd 2811 AZD-1152 HQPA Azd-1152-hqpa AZD-1152HQPA AZD-2811 Azd2811 Barasertib-hqpa Defosbarasertib INH-34

Targets

240

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

507.6

MW (Da)

3.50

ALogP

HBA

HBD

128.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem

-fos-; -sertib

Extended Properties

Molecular Formula	C26H30FN7O3
MW	507.57
Aromatic Rings	4
Heavy Atoms	37
NP-Likeness	-1.78

Indications

Small Cell Lung Carcinoma Leukemia, Myeloid, Acute Neoplasms

Activity Summary

Kd 180 meas. best 8.7

Ki 31 meas. best 9.45

IC50 29 meas. best 9.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	IC50	9.52	8.8009	0.3	11
Aurora kinase B CHEMBL2185	Ki	9.45	9.44	0.4	2
MOLM-13 CHEMBL3706572	IC50	9.0	8.31	1.0	3
Aurora kinase B CHEMBL2185	Kd	8.7	8.3933	2.0	3
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	8.55	7.47	2.8	2
MV4-11 CHEMBL613835	IC50	8.55	8.24	2.8	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	8.41	7.1169	3.9	13
Aurora kinase C CHEMBL3935	Kd	8.36	8.36	4.4	2
Unchecked CHEMBL612545	IC50	8.3	8.3	5.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	8.1	6.8693	7.9	15
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.9	7.9	12.7	1
Aurora kinase C CHEMBL3935	Ki	7.77	7.77	17.0	2
SW-620 CHEMBL612262	Ki	7.77	7.77	17.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.7	7.7	19.9	1
THP-1 CHEMBL614245	IC50	7.6	7.6	25.1	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	7.42	7.42	38.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	7.39	7.39	41.0	2
Ephrin type-B receptor 6 CHEMBL5836	Kd	7.3	7.3	50.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	7.1	6.7714	80.0	7
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Kd	7.01	7.01	97.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.0	7.0	100.0	1
A549 CHEMBL392	IC50	7.0	5.7833	100.0	3
HepG2 CHEMBL395	IC50	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Kd	6.96	6.96	110.0	2
Aurora kinase A CHEMBL4722	Kd	6.96	6.55	109.8	8
Epidermal growth factor receptor CHEMBL203	Kd	6.92	5.9415	120.0	20
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.9	6.835	125.9	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Kd	6.8	6.55	160.0	3
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.7	6.7	199.5	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.6	6.6	251.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.6	6.175	251.2	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	Ki	6.5	6.175	316.2	2
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	Kd	6.46	6.46	350.0	2
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.42	6.1367	380.0	3
Tyrosine-protein kinase receptor UFO CHEMBL4895	Kd	6.41	6.41	390.0	2
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Kd	6.33	6.33	470.0	1
Unchecked CHEMBL612545	Kd	6.33	5.88	470.0	2
Epidermal growth factor receptor CHEMBL203	Ki	6.3	6.3	501.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Kd	6.3	6.3	500.0	2
Protein-tyrosine kinase 6 CHEMBL4601	Kd	6.26	6.26	546.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.2	6.2	631.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	Kd	6.19	6.19	650.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.07	5.5613	860.0	15
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 11A CHEMBL5416	Kd	6.0	6.0	1000.0	2
Cyclin-dependent kinase 13 CHEMBL1795192	Kd	5.96	5.96	1100.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	14.0	mL.min-1.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	IC50	=	0.3	nM	9.52	Inhibition of Aurora B (unknown origin) using HLRRASLG substrate	25089810
Aurora kinase B	IC50	=	0.326	nM	9.49	Inhibition of recombinant human full-length His-tagged Aurora B expressed in bac...	32717530
Aurora kinase B	Ki	=	0.359	nM	9.45	Selectivity interaction (Enzymatic activity assay) EUB0000125b AURKB	-
Aurora kinase B	IC50	=	0.37	nM	9.43	Inhibition of Aurora B (unknown origin)	31862411
Aurora kinase B	IC50	=	0.37	nM	9.43	Inhibition of recombinant aurora B (unknown origin)	28918096
Aurora kinase B	IC50	=	0.37	nM	9.43	Inhibition of Aurora B (unknown origin)	30878832
Aurora kinase B	Ki	=	0.37	nM	9.43	Affinity Biochemical interaction: (Enzymatic assay) EUB0000125b AURKB	-
Aurora kinase B	IC50	=	0.37	nM	9.43	Inhibition of Aurora B (unknown origin)	17495131
MOLM-13	IC50	=	1.0	nM	9.0	Inhibition of clonogenic growth in human MOLM-13 cells incubated for 10 days	17495131
Aurora kinase B	Kd	=	2.0	nM	8.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity mitogen-activated protein kinase kinase 5	Kd	=	2.8	nM	8.55	Binding constant for MEK5 kinase domain	22037378
MV4-11	IC50	=	2.8	nM	8.55	Inhibition of clonogenic growth in human MV4-11 cells incubated for 10 days	17495131
Receptor-type tyrosine-protein kinase FLT3	Kd	=	3.9	nM	8.41	Binding constant for FLT3(K663Q) kinase domain	22037378
Aurora kinase C	Kd	=	4.4	nM	8.36	Binding constant for full-length AURKC	18183025
Aurora kinase C	Kd	=	4.4	nM	8.36	Binding constant for AURKC kinase domain	22037378
Aurora kinase B	Kd	=	4.6	nM	8.34	Binding constant for AURKB kinase domain	22037378
Aurora kinase B	IC50	=	5.0	nM	8.3	Affinity Phenotypic Cellular interaction: (Growth inhibition (Philadelphia chrom...	-
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of cell proliferation of human PALL-2 cells incubated for 48 hrs by 3...	17495131
Aurora kinase B	Kd	=	7.2	nM	8.14	Binding constant for AURKB kinase domain	18183025
Mast/stem cell growth factor receptor Kit	Kd	=	7.9	nM	8.1	Binding constant for KIT(V559D,T670I) kinase domain	18183025

Literature References

PubMed	DOI	Target Context	# Activities
17495131	10.1182/blood-2007-02-073700	MOLM-13	18
-	10.6019/CHEMBL5724696	U2OS	16
-	10.6019/CHEMBL3885741	Aurora kinase A	15
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
18183025	10.1038/nbt1358	Epidermal growth factor receptor	10
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4689842	U2OS	9
-	10.6019/CHEMBL4689842	Fibroblast	9
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
18183025	10.1038/nbt1358	Tyrosine-protein kinase ABL1	7
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
17495131	10.1182/blood-2007-02-073700	Aurora kinase B	5
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
18183025	10.1038/nbt1358	Receptor-type tyrosine-protein kinase FLT3	5
29191878	10.1126/science.aan4368	Unchecked	5
18183025	10.1038/nbt1358	Mast/stem cell growth factor receptor Kit	5

Data from ChEMBL 36 via Core Engine