Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2426288

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2426288
Phase Preclinical
Structure Type MOL
InChI Key IZHDXWHHMHQBQI-SOFGYWHQSA-N
6
Targets
11
Activities
2
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
4.25
ALogP
8
HBA
2
HBD
96.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN7O2
MW 477.96
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 8.4
EC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 8.4 8.4 4.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.04 6.302 91.0 5
NCI-H1975
CHEMBL614348
 EC50 7.0 7.0 99.0 1
PC-9
CHEMBL614102
 EC50 6.85 6.85 140.0 1
Calu-3
CHEMBL614534
 EC50 5.75 5.75 1780.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.38 5.38 4200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 44306.89 ng.hr.mL-1 Rattus norvegicus
AUC 57020.63 ng.hr.mL-1 Mus musculus
AUC 23037.67 ng.hr.mL-1 Mus musculus
AUC 32023.32 ng.hr.mL-1 Mus musculus
CL 8.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 5320.0 nM Rattus norvegicus
Cmax 8100.0 nM Mus musculus
Cmax 7100.0 nM Mus musculus
Cmax 5800.0 nM Mus musculus
F 45.0 % Rattus norvegicus
Fu 0.008 - Homo sapiens
Fu 0.012 - Rattus norvegicus
Fu 0.012 - Mus musculus
T1/2 5.867 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 4.0 nM 8.4 Inhibition of IGF1R (unknown origin) 25271963
Epidermal growth factor receptor IC50 = 91.0 nM 7.04 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 25271963
Epidermal growth factor receptor IC50 = 96.0 nM 7.02 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 23930994
NCI-H1975 EC50 = 99.0 nM 7.0 Cytotoxicity against human NCI-H1975 cells harboring EGFR L858R/T970M double mut... 23930994
PC-9 EC50 = 140.0 nM 6.85 Cytotoxicity against human PC9 cells harboring EGFR exon 19 deletion activating ... 23930994
Epidermal growth factor receptor IC50 = 388.0 nM 6.41 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 25271963
Epidermal growth factor receptor IC50 = 400.0 nM 6.4 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 23930994
Calu-3 EC50 = 1780.0 nM 5.75 Cytotoxicity against human Calu3 cells assessed as growth inhibition after 72 hr... 23930994
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4200.0 nM 5.38 Inhibition of human ERG 23930994
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4200.0 nM 5.38 Inhibition of human ERG 25271963
Epidermal growth factor receptor IC50 = 23000.0 nM 4.64 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 23930994

Literature References

PubMed DOI Target Context # Activities
23930994 10.1021/jm400822z No relevant target 4
23930994 10.1021/jm400822z Mus musculus 4
23930994 10.1021/jm400822z Rattus norvegicus 4
23930994 10.1021/jm400822z Epidermal growth factor receptor 3
25271963 10.1021/jm500973a Epidermal growth factor receptor 3
23930994 10.1021/jm400822z Plasma 3
23930994 10.1021/jm400822z Hepatocyte 2
25271963 10.1021/jm500973a Mus musculus 2
25271963 10.1021/jm500973a No relevant target 2
25271963 10.1021/jm500973a Insulin-like growth factor 1 receptor 2
23930994 10.1021/jm400822z PC-9 2
23930994 10.1021/jm400822z NCI-H1975 2
23930994 10.1021/jm400822z A-431 1
23930994 10.1021/jm400822z Voltage-gated inwardly rectifying potassium channel KCNH2 1
23930994 10.1021/jm400822z Insulin receptor 1
23930994 10.1021/jm400822z Calcium/calmodulin-dependent protein kinase kinase 2 1
23930994 10.1021/jm400822z Lymphokine-activated killer T-cell-originated protein kinase 1
23930994 10.1021/jm400822z Vascular endothelial growth factor receptor 1 1
25271963 10.1021/jm500973a Insulin receptor 1
23930994 10.1021/jm400822z Myosin light chain kinase, smooth muscle 1

Data from ChEMBL 36 via Core Engine