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Compound Detail

CHEMBL5282641

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C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5282641
Phase Preclinical
Structure Type MOL
InChI Key NAUMQOWVCNOPGB-INIZCTEOSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

547.4
MW (Da)
5.54
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25Cl2FN4O4
MW 547.41
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.68

Activity Summary

IC50 14 meas. best 10.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.28 9.27 0.1 5
BaF3
CHEMBL614524
 IC50 9.32 9.1 0.5 4
Unchecked
CHEMBL612545
 IC50 9.12 8.9967 0.8 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 9.02 9.02 1.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.95 5.95 1135.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.053 nM 10.28 Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin) 36804726
Epidermal growth factor receptor IC50 = 0.053 nM 10.28 Inhibition of EGFR L858R mutant (unknown origin) 36804726
Epidermal growth factor receptor IC50 = 0.097 nM 10.01 Inhibition of EGFR A763-Y764 ins FQEA mutant (unknown origin) 36804726
Epidermal growth factor receptor IC50 = 0.34 nM 9.47 Inhibition of wild type EGFR (unknown origin) 36804726
BaF3 IC50 = 0.48 nM 9.32 Antiproliferative activity against mouse BAF3 cells harboring HER2-P780-Y781 ins... 36804726
Unchecked IC50 = 0.76 nM 9.12 Inhibition of HER2-A775-G776 ins YVMA mutant (unknown origin) 36804726
BaF3 IC50 = 0.89 nM 9.05 Antiproliferative activity against mouse BAF3 cells harboring HER2-A775-G776 ins... 36804726
Receptor tyrosine-protein kinase erbB-2 IC50 = 0.96 nM 9.02 Inhibition of HER2 (unknown origin) 36804726
BaF3 IC50 = 0.96 nM 9.02 Antiproliferative activity against mouse BAF3 cells harboring FL-EGFR D770-N771 ... 36804726
BaF3 IC50 = 0.97 nM 9.01 Antiproliferative activity against mouse BAF3 cells harboring FL-EGFR A763-Y764 ... 36804726
Unchecked IC50 = 1.12 nM 8.95 Inhibition of HER2-P780-Y781 ins GSP mutant (unknown origin) 36804726
Unchecked IC50 = 1.19 nM 8.92 Inhibition of EGFR L858R/T790M double mutant (unknown origin) 36804726
Epidermal growth factor receptor IC50 = 492.0 nM 6.31 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) 36804726
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1135.0 nM 5.95 Binding affinity to human ERG 36804726

Literature References

PubMed DOI Target Context # Activities
36804726 10.1016/j.bmc.2023.117202 Epidermal growth factor receptor 7
36804726 10.1016/j.bmc.2023.117202 Unchecked 7
36804726 10.1016/j.bmc.2023.117202 BaF3 4
36804726 10.1016/j.bmc.2023.117202 Receptor tyrosine-protein kinase erbB-2 1
36804726 10.1016/j.bmc.2023.117202 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine