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Compound Detail

CHEMBL106428

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CCN1/C(=C/C=C(Cl)/C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106428
Phase Preclinical
Structure Type MOL
InChI Key ZQYSGEJKDITGGD-UHFFFAOYSA-M
Parent Compound CHEMBL1179961
Active Moiety CHEMBL1179961
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.1
MW (Da)
9.12
ALogP
3
HBA
0
HBD
7.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H33ClN2O3S3
MW 697.35
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.22 7.22 60.0 1
CV-1
CHEMBL613507
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 60.0 nM 7.22 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 100.0 nM 7.0 Inhibitory concentration against growth of monkey normal kidney epithelial cells... 9379434

Literature References

PubMed DOI Target Context # Activities
9379434 10.1021/jm9702692 CX-1 1
9379434 10.1021/jm9702692 CV-1 1
9379434 10.1021/jm9702692 Unchecked 1

Data from ChEMBL 36 via Core Engine