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Compound Detail

CHEMBL321025

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CCN1/C(=C/C=c2\s/c(=C\C3=[N+](CC)C4C=Cc5ccccc5C4S3)n(CC)c2=O)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321025
Phase Preclinical
Structure Type MOL
InChI Key NHMDMDYBKKKBPW-MUZCIKGXSA-M
Parent Compound CHEMBL1183851
Active Moiety CHEMBL1183851
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

594.9
MW (Da)
6.43
ALogP
6
HBA
0
HBD
28.2
PSA (Ų)
0.25
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 C41H39N3O4S4
MW 766.05
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.3 7.3 50.0 1
CV-1
CHEMBL613507
 IC50 4.58 4.58 26200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 50.0 nM 7.3 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 26200.0 nM 4.58 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