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Compound Detail

CHEMBL2426277

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2426277
Phase Preclinical
Structure Type MOL
InChI Key SOSWXMRNLZWISK-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

519.0
MW (Da)
4.07
ALogP
9
HBA
2
HBD
99.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27ClN8O2
MW 519.01
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.50

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 8.7 8.7 2.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.72 6.4429 19.0 7
NCI-H1975
CHEMBL614348
 IC50 7.72 7.72 19.0 1
PC-9
CHEMBL614102
 IC50 6.85 6.85 140.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.15 5.15 7100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6954.73 ng.hr.mL-1 Mus musculus
Cmax 2700.0 nM Mus musculus
T1/2 3.133 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 2.0 nM 8.7 Inhibition of IGF1R (unknown origin) 25271963
Epidermal growth factor receptor IC50 = 19.0 nM 7.72 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 23930994
Epidermal growth factor receptor IC50 = 19.0 nM 7.72 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 25271963
NCI-H1975 IC50 = 19.0 nM 7.72 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 38879996
Epidermal growth factor receptor IC50 = 140.0 nM 6.85 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 23930994
Epidermal growth factor receptor IC50 = 140.0 nM 6.85 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 25271963
PC-9 IC50 = 140.0 nM 6.85 Antiproliferative activity against human PC-9 cells harboring EGFR L858R/T790M d... 38879996
Epidermal growth factor receptor IC50 = 750.0 nM 6.12 ASV & NPG EGFR Exon 20 Insertion Mutations: A compound's ability in selectively ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7100.0 nM 5.15 Inhibition of human ERG 25271963
Epidermal growth factor receptor IC50 = 12000.0 nM 4.92 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 23930994
Epidermal growth factor receptor IC50 = 12000.0 nM 4.92 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 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
23930994 10.1021/jm400822z No relevant target 2
25271963 10.1021/jm500973a No relevant target 2
25271963 10.1021/jm500973a Mus musculus 2
25271963 10.1021/jm500973a Insulin-like growth factor 1 receptor 2
23930994 10.1021/jm400822z Unchecked 1
25271963 10.1021/jm500973a Voltage-gated inwardly rectifying potassium channel KCNH2 1
25271963 10.1021/jm500973a Calcium/calmodulin-dependent protein kinase kinase 2 1
38879996 10.1016/j.bmc.2024.117796 NCI-H1975 1
38879996 10.1016/j.bmc.2024.117796 PC-9 1

Data from ChEMBL 36 via Core Engine