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Compound Detail

CHEMBL3353408

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353408
Phase Preclinical
Structure Type MOL
InChI Key SUPQPCQJBYPRPC-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
7
PK Parameters
14
Publications
0
Known Names

Molecular Properties

520.0
MW (Da)
5.15
ALogP
7
HBA
3
HBD
98.4
PSA (Ų)
0.25
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 C27H30ClN7O2
MW 520.04
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.01

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 9.7 9.7 0.2 1
PC-9
CHEMBL614102
 IC50 9.22 9.22 0.6 1
LoVo
CHEMBL614721
 IC50 7.96 7.96 11.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.7 5.96 200.0 3
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 5.16 5.16 7000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.83 4.83 14800.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1716.13 ng.hr.mL-1 Mus musculus
CL 0.012 mL.min-1.kg-1 Rattus norvegicus
Cmax 1200.0 nM Mus musculus
F 1.0 % Rattus norvegicus
Fu 0.036 - Homo sapiens
Fu 0.075 - Rattus norvegicus
T1/2 2.267 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 0.2 nM 9.7 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 38879996
PC-9 IC50 = 0.6 nM 9.22 Antiproliferative activity against human PC-9 cells harboring EGFR del19 mutant ... 38879996
LoVo IC50 = 11.0 nM 7.96 Antiproliferative activity against human LoVo cells harboring wild-type EGFR ass... 38879996
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ... 25271963
Epidermal growth factor receptor IC50 = 600.0 nM 6.22 Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P... 25271963
Insulin-like growth factor 1 receptor IC50 = 7000.0 nM 5.16 Inhibition of IGF1R (unknown origin) 25271963
Epidermal growth factor receptor IC50 = 11000.0 nM 4.96 Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by ... 25271963
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 14800.0 nM 4.83 Inhibition of human ERG 25271963
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 14800.0 nM 4.83 Inhibition of hERG 38879996

Literature References

PubMed DOI Target Context # Activities
25271963 10.1021/jm500973a Epidermal growth factor receptor 3
25271963 10.1021/jm500973a No relevant target 3
25271963 10.1021/jm500973a NON-PROTEIN TARGET 2
25271963 10.1021/jm500973a Plasma 2
25271963 10.1021/jm500973a Hepatocyte 2
25271963 10.1021/jm500973a Rattus norvegicus 2
25271963 10.1021/jm500973a Mus musculus 2
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
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