Compound Detail

CHEMBL2087361

ICOTINIB

🧪 Phase III

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🧪 Phase III

C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087361
Name	ICOTINIB
Phase	Phase III
Structure Type	MOL
InChI Key	QQLKULDARVNMAL-UHFFFAOYSA-N

Known Names

Bpi-2009 Icotinib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

391.4

MW (Da)

3.16

ALogP

HBA

HBD

74.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem

-tinib

Extended Properties

Molecular Formula	C22H21N3O4
MW	391.43
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.28

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	Epidermal growth factor receptor	✓	✓

Indications

Carcinoma, Non-Small-Cell Lung Lung Neoplasms Neoplasms Adenocarcinoma of Lung Breast Neoplasms Bronchial Neoplasms Carcinoma Carcinoma, Squamous Cell Esophageal Neoplasms Esophageal Neoplasms Nasopharyngeal Carcinoma Psoriasis Pancreatic Neoplasms

ATC Classification

L01EB08

icotinib

Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS

Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

Kd 9 meas. best 6.64

IC50 7 meas. best 8.91

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.91	8.51	1.2	7
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	6.64	6.64	227.0	1
Cysteine--tRNA ligase, cytoplasmic CHEMBL4105937	Kd	6.19	6.19	652.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	6.14	6.14	725.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	5.98	5.98	1051.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	5.58	5.58	2627.0	1
Mitotic checkpoint serine/threonine-protein kinase BUB1 CHEMBL1772932	Kd	5.54	5.54	2912.0	1
Mitogen-activated protein kinase kinase kinase 1 CHEMBL3956	Kd	5.38	5.38	4131.0	1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma CHEMBL1770034	Kd	5.33	5.33	4663.0	1
Epidermal growth factor receptor CHEMBL203	Kd	4.99	4.99	10128.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	49.4	ug ml-1	Rattus norvegicus
CL	21.0	mL.min-1.kg-1	Rattus norvegicus
CL	3.55	uL.min-1.(10^6cells)-1	Homo sapiens
CL	21.88	uL.min-1.(10^6cells)-1	Rattus norvegicus
Cmax	15634.98	nM	Rattus norvegicus
F	52.0	%	Rattus norvegicus
MRT	6.9	hr	Rattus norvegicus
T1/2	2.8	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.23	nM	8.91	TBD: TBD	-
Epidermal growth factor receptor	IC50	=	1.23	nM	8.91	Kinase Assay (EGFR): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bl...	-
Epidermal growth factor receptor	IC50	=	2.0	nM	8.7	Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk lev...	22959248
Epidermal growth factor receptor	IC50	=	2.02	nM	8.7	TBD: TBD	-
Epidermal growth factor receptor	IC50	=	2.02	nM	8.7	Kinase Assay (EGFR/L858R): Kinase Assay Protocol:Bar-coded Corning, low volume N...	-
Epidermal growth factor receptor	IC50	=	5.0	nM	8.3	Inhibition of EGFR (unknown origin) assessed as reduction of phosphorylation of ...	30878832
Epidermal growth factor receptor	IC50	=	45.0	nM	7.35	Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimul...	22959248
Serine/threonine-protein kinase 10	Kd	=	227.0	nM	6.64	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cysteine--tRNA ligase, cytoplasmic	Kd	=	652.0	nM	6.19	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-G-associated kinase	Kd	=	725.0	nM	6.14	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
STE20-like serine/threonine-protein kinase	Kd	=	1051.0	nM	5.98	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Receptor-interacting serine/threonine-protein kinase 2	Kd	=	2627.0	nM	5.58	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitotic checkpoint serine/threonine-protein kinase BUB1	Kd	=	2912.0	nM	5.54	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase 1	Kd	=	4131.0	nM	5.38	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma	Kd	=	4663.0	nM	5.33	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Epidermal growth factor receptor	Kd	=	10128.0	nM	4.99	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
22959248	10.1016/j.bmcl.2012.06.067	Rattus norvegicus	7
29191878	10.1126/science.aan4368	Unchecked	4
36893627	10.1016/j.ejmech.2023.115254	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL3301361	ADMET	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
22959248	10.1016/j.bmcl.2012.06.067	Epidermal growth factor receptor	2
36893627	10.1016/j.ejmech.2023.115254	KYSE-450	2
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	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	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL1	1
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1
22959248	10.1016/j.bmcl.2012.06.067	Proto-oncogene tyrosine-protein kinase Src	1
38157838	10.1016/j.bmc.2023.117561	Unchecked	1

Data from ChEMBL 36 via Core Engine