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Compound Detail

CHEMBL2426279

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C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2426279
Phase Preclinical
Structure Type MOL
InChI Key ARSLABFLEJRETK-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
4.25
ALogP
7
HBA
3
HBD
98.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N7O2
MW 483.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.82 6.9617 15.0 6
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 6.09 6.09 813.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.04 5.04 9100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - ng.hr.mL-1 Mus musculus
Cmax - nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 25271963
Epidermal growth factor receptor IC50 = 17.0 nM 7.77 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 23930994
Epidermal growth factor receptor IC50 = 63.0 nM 7.2 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 25271963
Epidermal growth factor receptor IC50 = 68.0 nM 7.17 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 23930994
Insulin-like growth factor 1 receptor IC50 = 813.0 nM 6.09 Inhibition of IGF1R (unknown origin) 25271963
Epidermal growth factor receptor IC50 = 1200.0 nM 5.92 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 25271963
Epidermal growth factor receptor IC50 = 1300.0 nM 5.89 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 23930994
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9100.0 nM 5.04 Inhibition of human ERG 25271963

Literature References

PubMed DOI Target Context # Activities
23930994 10.1021/jm400822z Epidermal growth factor receptor 3
25271963 10.1021/jm500973a Epidermal growth factor receptor 3
25271963 10.1021/jm500973a No relevant target 2
25271963 10.1021/jm500973a Mus musculus 2
23930994 10.1021/jm400822z No relevant target 1
23930994 10.1021/jm400822z Unchecked 1
25271963 10.1021/jm500973a Hepatocyte 1
25271963 10.1021/jm500973a Voltage-gated inwardly rectifying potassium channel KCNH2 1
25271963 10.1021/jm500973a Insulin-like growth factor 1 receptor 1

Data from ChEMBL 36 via Core Engine