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Compound Detail

CHEMBL5591941

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C=CC(=O)Nc1cc(Nc2nccc(-c3csc4ccccc34)n2)c(OC)cc1N1CCN(CC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591941
Phase Preclinical
Structure Type MOL
InChI Key GQYLSUXUFBZUOR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
5.38
ALogP
8
HBA
2
HBD
82.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N6O2S
MW 514.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 7.05 7.05 90.0 1
PC-9
CHEMBL614102
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 90.0 nM 7.05 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 38879996
PC-9 IC50 = 800.0 nM 6.1 Cytotoxicity against human PC-9 cells assessed as reduction in cell viability in... 38879996

Literature References

PubMed DOI Target Context # Activities
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 NCI-H292 1

Data from ChEMBL 36 via Core Engine