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

CHEMBL444282

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
CC[n+]1c(/C=c2\s/c(=C\C=C\Nc3ccccc3)c(=O)n2-c2ccccc2)sc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444282
Phase Preclinical
Structure Type MOL
InChI Key ANZYIWKTRMZZJW-UHFFFAOYSA-N
Parent Compound CHEMBL1185987
Active Moiety CHEMBL1185987
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.66
ALogP
5
HBA
1
HBD
37.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24IN3OS2
MW 609.56
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 6.1 6.1 800.0 1
CV-1
CHEMBL613507
 IC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 800.0 nM 6.1 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 9800.0 nM 5.01 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