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Compound Detail

CHEMBL439918

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CC(=O)[O-].CCN1/C(=C/C=c2\s/c(=C\C3=[N+](CC)CCS3)n(CC)c2=O)C=Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439918
Phase Preclinical
Structure Type MOL
InChI Key CFWMRGCWTZNUES-JTMDLBFMSA-M
Parent Compound CHEMBL1185891
Active Moiety CHEMBL1185891
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
3.11
ALogP
5
HBA
0
HBD
28.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O3S2
MW 497.69
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.45

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 6.04 6.04 910.0 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 = 910.0 nM 6.04 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