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Compound Detail

CHEMBL5268146

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C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3S(=O)(=O)N3CCCC3)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268146
Phase Preclinical
Structure Type MOL
InChI Key SPWTXAXEXOVQOP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

612.7
MW (Da)
4.02
ALogP
10
HBA
3
HBD
132.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37FN8O4S
MW 612.73
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2228
CHEMBL1075536
 IC50 7.72 7.72 19.0 1
NCI-H1975
CHEMBL614348
 IC50 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2228 IC50 = 19.0 nM 7.72 Antiproliferative activity against human NCI-H2228 cells expressing ALK assessed... 37087886
NCI-H1975 IC50 = 81.0 nM 7.09 Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/ ... 37087886

Literature References

PubMed DOI Target Context # Activities
37087886 10.1016/j.bmc.2023.117241 NCI-H1975 1
37087886 10.1016/j.bmc.2023.117241 NCI-H2228 1

Data from ChEMBL 36 via Core Engine