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Compound Detail

CHEMBL34571

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CC(=O)[O-].CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1sc2ccc3ccccc3c2[n+]1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34571
Phase Preclinical
Structure Type MOL
InChI Key UFVPVPYYBYTAGO-FKWCIMQXSA-M
Parent Compound CHEMBL1178608
Active Moiety CHEMBL1178608
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.7
MW (Da)
3.18
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O3S3
MW 513.71
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 6.8 6.8 160.0 1
KB
CHEMBL398
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 160.0 nM 6.8 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 250.0 nM 6.6 In vitro inhibition of growth of KB cells (cytotoxic assay). 9438030

Literature References

PubMed DOI Target Context # Activities
9438030 10.1021/jm970590k CX-1 1
9438030 10.1021/jm970590k KB 1
9438030 10.1021/jm970590k Mus musculus 1

Data from ChEMBL 36 via Core Engine