Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL418810

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN1/C(=C/C=c2\s/c(=C\c3sc4ccccc4[n+]3CC)n(C)c2=O)Oc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418810
Phase Preclinical
Structure Type MOL
InChI Key FEGFNBCJTNOVPZ-ORXUPHSHSA-M
Parent Compound CHEMBL1185518
Active Moiety CHEMBL1185518
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.34
ALogP
6
HBA
0
HBD
38.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24IN3O2S2
MW 589.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 7.52 7.52 30.0 1
CV-1
CHEMBL613507
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 30.0 nM 7.52 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 1700.0 nM 5.77 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