Compound Detail

CHEMBL3586404

ONATASERTIB

🧪 Phase II

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🧪 Phase II

CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586404
Name	ONATASERTIB
Phase	Phase II
Structure Type	MOL
InChI Key	UFKLYTOEMRFKAD-SHTZXODSSA-N

Known Names

ATG-008 ATG008 Cc-223 CC223 Onatasertib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

397.5

MW (Da)

2.48

ALogP

HBA

HBD

100.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem	-sertib
USAN Year	2019

Extended Properties

Molecular Formula	C21H27N5O3
MW	397.48
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-0.35

Mechanism of Action

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

Indications

Carcinoma, Hepatocellular Neoplasms Breast Neoplasms Carcinoma, Non-Small-Cell Lung Glioblastoma Lymphoma, Large B-Cell, Diffuse Multiple Myeloma Neuroendocrine Tumors

Activity Summary

IC50 10 meas. best 8.0

Kd 7 meas. best 7.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.0	7.8667	10.0	3
Unchecked CHEMBL612545	IC50	8.0	8.0	10.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.55	7.55	28.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	7.55	7.55	28.0	1
mTORC1 CHEMBL4296661	IC50	7.52	7.52	30.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	Kd	7.41	7.41	39.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.19	6.19	651.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	5.64	5.64	2300.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	5.6	5.6	2500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.4	5.4	4000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	5.21	5.21	6200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.15	5.15	7100.0	1
SARS-CoV-2 CHEMBL4303835	IC50	4.78	4.78	16780.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	4.75	4.75	18000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.48	4.48	33000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	10334.48	ng.hr.mL-1	Rattus norvegicus
CL	4.9	mL.min-1.kg-1	Rattus norvegicus
Cmax	2900.0	nM	Rattus norvegicus
F	59.0	%	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of mTORC2 in human PC3 cells assessed as inhibition of Akt phosphoryl...	26083478
Serine/threonine-protein kinase mTOR	IC50	=	10.0	nM	8.0	Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay	26083478
Serine/threonine-protein kinase mTOR	IC50	=	16.0	nM	7.8	Inhibition of mTOR (unknown origin)	34139324
Serine/threonine-protein kinase mTOR	IC50	=	16.0	nM	7.8	Inhibition of mTOR (unknown origin)	38295689
Macrophage colony-stimulating factor 1 receptor	IC50	=	28.0	nM	7.55	Inhibition of cFMS (unknown origin)	26083478
Serine/threonine-protein kinase mTOR	Kd	=	28.0	nM	7.55	Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expressi...	30359003
mTORC1	IC50	=	30.0	nM	7.52	Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphoryla...	26083478
Phosphatidylinositol 4-kinase beta	Kd	=	39.0	nM	7.41	Inhibition of human PI4Kbeta (1 to 828 residues) expressed in mammalian expressi...	30359003
Vascular endothelial growth factor receptor 3	IC50	=	651.0	nM	6.19	Inhibition of Flt4 (unknown origin)	26083478
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	2300.0	nM	5.64	Inhibition of human PI3Kalpha (108 to 1068 residues) expressed in mammalian expr...	30359003
Phosphatidylinositol 3-kinase catalytic subunit type 3	Kd	=	2500.0	nM	5.6	Inhibition of human VPS34 (282 to 879 residues) expressed in mammalian expressio...	30359003
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4000.0	nM	5.4	Inhibition of PI3K-alpha (unknown origin) by mobility shift assay	26083478
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	6200.0	nM	5.21	Inhibition of human PI3Kdelta (108 to 1044 residues) expressed in mammalian expr...	30359003
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	7100.0	nM	5.15	Inhibition of human PI3Kgamma (144 to 1102 residues) expressed in mammalian expr...	30359003
SARS-CoV-2	IC50	=	16780.0	nM	4.78	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Kd	=	18000.0	nM	4.75	Inhibition of human PI3Kbeta (118 to 1070 residues) expressed in mammalian expre...	30359003
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	33000.0	nM	4.48	Inhibition of human ERG	26083478

Literature References

PubMed	DOI	Target Context	# Activities
26083478	10.1021/acs.jmedchem.5b00626	PC-3	11
26083478	10.1021/acs.jmedchem.5b00626	Mus musculus	8
30359003	10.1021/acs.jmedchem.8b01262	Unchecked	6
26083478	10.1021/acs.jmedchem.5b00626	Rattus norvegicus	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
26083478	10.1021/acs.jmedchem.5b00626	ADMET	3
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
26083478	10.1021/acs.jmedchem.5b00626	Unchecked	2
38295689	10.1016/j.ejmech.2023.116117	Serine/threonine-protein kinase mTOR	1
26083478	10.1021/acs.jmedchem.5b00626	Macrophage colony-stimulating factor 1 receptor	1
26083478	10.1021/acs.jmedchem.5b00626	Vascular endothelial growth factor receptor 3	1
30359003	10.1021/acs.jmedchem.8b01262	Serine/threonine-protein kinase mTOR	1
30359003	10.1021/acs.jmedchem.8b01262	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
30359003	10.1021/acs.jmedchem.8b01262	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
30359003	10.1021/acs.jmedchem.8b01262	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26083478	10.1021/acs.jmedchem.5b00626	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26083478	10.1021/acs.jmedchem.5b00626	mTORC1	1
26083478	10.1021/acs.jmedchem.5b00626	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine