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Compound Detail

CHEMBL319847

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

Basic Information

ChEMBL ID CHEMBL319847
Phase Preclinical
Structure Type MOL
InChI Key RITNKIKDBFLYQV-UHFFFAOYSA-N
Parent Compound CHEMBL1183825
Active Moiety CHEMBL1183825
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.10
ALogP
5
HBA
1
HBD
37.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22BrN3OS2
MW 536.52
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CV-1
CHEMBL613507
 IC50 5.82 5.82 1500.0 1
CX-1
CHEMBL614566
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 1500.0 nM 5.82 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 1500.0 nM 5.82 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