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Compound Detail

CHEMBL5284780

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC3CC3)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284780
Phase Preclinical
Structure Type MOL
InChI Key QPNJJRLONMTPQV-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

615.2
MW (Da)
4.19
ALogP
10
HBA
4
HBD
140.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35ClN8O4S
MW 615.16
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.48

Activity Summary

IC50 10 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 10.7 10.7 0.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 9.14 8.58 0.7 3
A549
CHEMBL392
 IC50 8.81 8.81 1.5 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.48 8.48 3.3 1
NCI-H2228
CHEMBL1075536
 IC50 7.96 7.96 11.0 1
NCI-H1975
CHEMBL614348
 IC50 7.67 7.67 21.5 1
EA.hy 926
CHEMBL4296410
 IC50 5.79 5.79 1609.0 1
HK-2
CHEMBL4296428
 IC50 5.48 5.48 3303.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.02 nM 10.7 Antiproliferative activity against human PC-9 cells expressing EGFR Del19 mutant... 37087886
Epidermal growth factor receptor IC50 = 0.72 nM 9.14 Inhibition of EGFR Del19 mutant (unknown origin) pre-incubated for 10 mins follo... 37087886
Epidermal growth factor receptor IC50 = 1.08 nM 8.97 Inhibition of EGFR L858R/T790M double mutant (unknown origin) pre-incubated for ... 37087886
A549 IC50 = 1.545 nM 8.81 Antiproliferative activity against human A549 cells expressing wild type EGFR as... 37087886
ALK tyrosine kinase receptor IC50 = 3.31 nM 8.48 Inhibition of ALK (unknown origin) pre-incubated for 10 mins followed by substra... 37087886
NCI-H2228 IC50 = 11.0 nM 7.96 Antiproliferative activity against human NCI-H2228 cells expressing ALK assessed... 37087886
NCI-H1975 IC50 = 21.5 nM 7.67 Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/ ... 37087886
Epidermal growth factor receptor IC50 = 23.25 nM 7.63 Inhibition of wild type EGFR (unknown origin) pre-incubated for 10 mins followed... 37087886
EA.hy 926 IC50 = 1609.0 nM 5.79 Cytotoxicity against human EA.hy 926 cells assessed as inhibition of cell growth... 37087886
HK-2 IC50 = 3303.0 nM 5.48 Cytotoxicity against human HK-2 cells assessed as inhibition of cell growth meas... 37087886

Literature References

PubMed DOI Target Context # Activities
37087886 10.1016/j.bmc.2023.117241 Unchecked 10
37087886 10.1016/j.bmc.2023.117241 NCI-H1975 8
37087886 10.1016/j.bmc.2023.117241 NCI-H2228 7
37087886 10.1016/j.bmc.2023.117241 Epidermal growth factor receptor 3
37087886 10.1016/j.bmc.2023.117241 EA.hy 926 2
37087886 10.1016/j.bmc.2023.117241 HK-2 2
37087886 10.1016/j.bmc.2023.117241 ALK tyrosine kinase receptor 1
37087886 10.1016/j.bmc.2023.117241 A549 1
37087886 10.1016/j.bmc.2023.117241 PC-9 1

Data from ChEMBL 36 via Core Engine