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Compound Detail

CHEMBL3353407

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353407
Phase Preclinical
Structure Type MOL
InChI Key DCVITXJMCYHCFL-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
5
PK Parameters
14
Publications
0
Known Names

Molecular Properties

534.1
MW (Da)
5.16
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32ClN7O2
MW 534.06
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 8.7 8.7 2.0 1
NCI-H1975
CHEMBL614348
 IC50 8.7 8.7 2.0 1
LoVo
CHEMBL614721
 IC50 7.24 7.24 58.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.7 5.2133 2000.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.13 5.13 7400.0 2
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 4.4 4.4 40000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 694.28 ng.hr.mL-1 Mus musculus
CL 0.027 mL.min-1.kg-1 Rattus norvegicus
Cmax 310.0 nM Mus musculus
F 7.0 % Rattus norvegicus
Fu 0.023 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 2.0 nM 8.7 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 38879996
PC-9 IC50 = 2.0 nM 8.7 Antiproliferative activity against human PC-9 cells harboring EGFR del19 mutant ... 38879996
LoVo IC50 = 58.0 nM 7.24 Antiproliferative activity against human LoVo cells harboring wild-type EGFR ass... 38879996
Epidermal growth factor receptor IC50 = 2000.0 nM 5.7 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 25271963
Epidermal growth factor receptor IC50 = 2000.0 nM 5.7 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 25271963
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7400.0 nM 5.13 Inhibition of human ERG 25271963
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7400.0 nM 5.13 Inhibition of hERG 38879996
Insulin-like growth factor 1 receptor IC50 = 40000.0 nM 4.4 Inhibition of IGF1R (unknown origin) 25271963
Epidermal growth factor receptor IC50 = 58000.0 nM 4.24 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 25271963

Literature References

PubMed DOI Target Context # Activities
25271963 10.1021/jm500973a Epidermal growth factor receptor 3
25271963 10.1021/jm500973a No relevant target 2
25271963 10.1021/jm500973a NON-PROTEIN TARGET 2
25271963 10.1021/jm500973a Rattus norvegicus 2
25271963 10.1021/jm500973a Mus musculus 2
25271963 10.1021/jm500973a Plasma 1
25271963 10.1021/jm500973a Voltage-gated inwardly rectifying potassium channel KCNH2 1
25271963 10.1021/jm500973a Insulin-like growth factor 1 receptor 1
25271963 10.1021/jm500973a NCI-H1975 1
25271963 10.1021/jm500973a Hepatocyte 1
38879996 10.1016/j.bmc.2024.117796 NCI-H1975 1
38879996 10.1016/j.bmc.2024.117796 PC-9 1
38879996 10.1016/j.bmc.2024.117796 LoVo 1
38879996 10.1016/j.bmc.2024.117796 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine