Compound Detail

CHEMBL1980297

ILORASERTIB

🧪 Phase II

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🧪 Phase II

Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1980297
Name	ILORASERTIB
Phase	Phase II
Structure Type	MOL
InChI Key	WPHKIQPVPYJNAX-UHFFFAOYSA-N

Known Names

A-968660 A-968660.0 ABBOTT-968660 Abt-348 Abt-348, a-968660 Ilorasertib

102

Targets

147

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

488.6

MW (Da)

5.18

ALogP

HBA

HBD

118.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-sertib
USAN Year	2012

Extended Properties

Molecular Formula	C25H21FN6O2S
MW	488.55
Aromatic Rings	5
Heavy Atoms	35
NP-Likeness	-1.67

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Serine/threonine-protein kinase Aurora inhibitor	INHIBITOR	Serine/threonine-protein kinase Aurora	✓	✓
Vascular endothelial growth factor receptor inhibitor	INHIBITOR	Vascular endothelial growth factor receptor	✓	✓
SRC inhibitor	INHIBITOR	SRC	✓	✓
Platelet-derived growth factor receptor inhibitor	INHIBITOR	Platelet-derived growth factor receptor	✓	✓

Indications

Neoplasms Neoplasms

Activity Summary

Ki 102 meas. best 9.3

IC50 45 meas. best 8.95

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	9.3	9.3	0.5	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	9.1	9.1	0.8	2
Aurora kinase B CHEMBL2185	Ki	9.1	9.1	0.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	9.0	9.0	1.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.95	8.92	1.1	4
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.9	8.36	1.2	3
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.8	8.6167	1.6	6
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.8	8.8	1.6	1
Aurora kinase B CHEMBL2185	IC50	8.7	8.1983	2.0	6
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.7	8.7	2.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.7	8.7	2.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.7	8.7	2.0	1
Aurora kinase A CHEMBL4722	Ki	8.7	8.7	2.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.65	8.408	2.2	5
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.6	8.6	2.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.6	8.6	2.5	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	8.52	8.52	3.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	8.52	8.52	3.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.5	8.5	3.2	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.5	8.5	3.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.5	8.5	3.2	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.4	8.4	4.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	8.3	8.3	5.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.2	8.2	6.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.15	8.15	7.0	1
Aurora kinase C CHEMBL3935	IC50	8.15	8.15	7.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	8.1	8.1	7.9	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	8.1	8.1	7.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	8.1	8.1	7.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	8.0	8.0	10.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	8.0	8.0	10.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.92	7.92	12.0	1
Aurora kinase A CHEMBL4722	IC50	7.92	6.5825	12.0	4
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.9	7.9	12.6	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	IC50	7.89	7.89	13.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.8	7.8	15.8	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.8	7.8	15.8	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.8	7.8	15.8	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.71	7.635	19.5	4
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.7	7.7	19.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.6	7.6	25.1	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	7.6	7.6	25.1	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.5	7.5	31.6	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.5	7.5	31.6	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.4	7.4	39.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	18600.0	ng.hr.mL-1	Mus musculus
CL	5.0	mL.min-1.kg-1	Mus musculus
CL	5.0	mL.min-1.kg-1	Rattus norvegicus
CL	5.0	mL.min-1.kg-1	Mus musculus
CL	5.0	mL.min-1.kg-1	Canis lupus familiaris
F	47.0	%	Mus musculus
T1/2	4.7	hr	Mus musculus
T1/2	4.0	hr	Rattus norvegicus
T1/2	4.0	hr	Mus musculus
T1/2	4.0	hr	Canis lupus familiaris
Vd	1.7	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	Ki	=	0.5012	nM	9.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	0.7943	nM	9.1	Inhibition of PDGFRA	24900482
Vascular endothelial growth factor receptor 2	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.13	nM	8.95	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.13	nM	8.95	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Vascular endothelial growth factor receptor 1	IC50	=	1.25	nM	8.9	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.3	nM	8.89	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.3	nM	8.89	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Vascular endothelial growth factor receptor 2	IC50	=	1.59	nM	8.8	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Tyrosine-protein kinase receptor UFO	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	IC50	=	2.0	nM	8.7	Inhibition of Aurora B by TR-FRET assay	22465635
Tyrosine-protein kinase FRK	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	2.0	nM	8.7	Inhibition of KDR using 1 mM ATP by HTRF assay	22465635
Vascular endothelial growth factor receptor 2	IC50	=	2.0	nM	8.7	Inhibition of KDR by HTRF analysis in presence of 1 mM ATP	22695126
Vascular endothelial growth factor receptor 1	IC50	=	2.1	nM	8.68	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-

Literature References

PubMed	DOI	Target Context	# Activities
22465635	10.1016/j.bmcl.2012.03.035	Mus musculus	10
22465635	10.1016/j.bmcl.2012.03.035	Canis familiaris	6
22465635	10.1016/j.bmcl.2012.03.035	Rattus norvegicus	4
22465635	10.1016/j.bmcl.2012.03.035	Aurora kinase B	3
22465635	10.1016/j.bmcl.2012.03.035	Cytochrome P450 3A4	3
22695126	10.1016/j.bmcl.2012.05.067	Vascular endothelial growth factor receptor 2	2
22465635	10.1016/j.bmcl.2012.03.035	Vascular endothelial growth factor receptor 2	2
22465635	10.1016/j.bmcl.2012.03.035	No relevant target	2
22465635	10.1016/j.bmcl.2012.03.035	Aurora kinase A	1
22465635	10.1016/j.bmcl.2012.03.035	Vascular endothelial growth factor receptor 1	1
22465635	10.1016/j.bmcl.2012.03.035	Platelet-derived growth factor receptor beta	1
22465635	10.1016/j.bmcl.2012.03.035	Macrophage colony-stimulating factor 1 receptor	1
22465635	10.1016/j.bmcl.2012.03.035	Tyrosine-protein kinase Lck	1
22465635	10.1016/j.bmcl.2012.03.035	Tyrosine-protein kinase ABL1	1
22465635	10.1016/j.bmcl.2012.03.035	Proto-oncogene tyrosine-protein kinase receptor Ret	1
22465635	10.1016/j.bmcl.2012.03.035	Tyrosine-protein kinase Fyn	1
22465635	10.1016/j.bmcl.2012.03.035	Fibroblast growth factor receptor 1	1
22465635	10.1016/j.bmcl.2012.03.035	ALK tyrosine kinase receptor	1
22465635	10.1016/j.bmcl.2012.03.035	Rho-associated protein kinase 1	1
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine