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Compound Detail

CHEMBL5591648

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C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3csc4ccccc34)n2)c(OC)cc1N(C)CCNC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591648
Phase Preclinical
Structure Type MOL
InChI Key SUVOXFSOTGLVMF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
5.81
ALogP
8
HBA
3
HBD
91.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31FN6O2S
MW 534.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 7.89 7.89 13.0 1
PC-9
CHEMBL614102
 IC50 7.52 7.52 30.0 1
NCI-H292
CHEMBL614733
 IC50 5.4 5.4 3960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 13.0 nM 7.89 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 38879996
PC-9 IC50 = 30.0 nM 7.52 Cytotoxicity against human PC-9 cells assessed as reduction in cell viability in... 38879996
NCI-H292 IC50 = 3960.0 nM 5.4 Cytotoxicity against human NCI-H292 cells assessed as reduction in cell viabilit... 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