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Compound Detail

CHEMBL319655

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CCN1/C(=C/C=c2/c(=O)n(CC)/c(=C/c3sc4c5ccccc5ccc4[n+]3CC)n2CC)Sc2ccc3ccccc3c21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319655
Phase Preclinical
Structure Type MOL
InChI Key CEVJFMIECBPQAF-WECSRMINSA-M
Parent Compound CHEMBL1183822
Active Moiety CHEMBL1183822
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

603.8
MW (Da)
6.60
ALogP
6
HBA
0
HBD
34.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35IN4OS2
MW 730.74
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -0.49

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.0 7.0 100.0 1
CV-1
CHEMBL613507
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 100.0 nM 7.0 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 800.0 nM 6.1 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