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Compound Detail

CHEMBL5290329

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COc1cc(N(C)CCN(C)C)c(NC(=O)CCl)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290329
Phase Preclinical
Structure Type MOL
InChI Key LPBMFLNGVJQGFJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

625.6
MW (Da)
4.05
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 C26H34Cl2N8O4S
MW 625.58
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2228
CHEMBL1075536
 IC50 6.98 6.98 104.0 1
NCI-H1975
CHEMBL614348
 IC50 5.99 5.99 1025.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2228 IC50 = 104.0 nM 6.98 Antiproliferative activity against human NCI-H2228 cells expressing ALK assessed... 37087886
NCI-H1975 IC50 = 1025.5 nM 5.99 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