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Compound Detail

CHEMBL325127

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CC[n+]1c(/C=C2\SCC(=O)N2c2ccccc2)sc2ccccc21.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325127
Phase Preclinical
Structure Type MOL
InChI Key ZKQNEOZOLREQRI-UHFFFAOYSA-M
Parent Compound CHEMBL1183943
Active Moiety CHEMBL1183943
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
4.29
ALogP
3
HBA
0
HBD
24.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrN2OS2
MW 433.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 5.64 5.64 2300.0 1
CV-1
CHEMBL613507
 IC50 4.34 4.34 46100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 2300.0 nM 5.64 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 46100.0 nM 4.34 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