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Compound Detail

CHEMBL110084

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CCn1c(=O)c(=C2CCCCC2)s/c1=C\c1sc2ccccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110084
Phase Preclinical
Structure Type MOL
InChI Key NDALLXYKNHUUMO-UHFFFAOYSA-M
Parent Compound CHEMBL1180008
Active Moiety CHEMBL1180008
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.6
MW (Da)
3.40
ALogP
4
HBA
0
HBD
25.9
PSA (Ų)
0.63
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 C28H32N2O4S3
MW 556.78
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 5.75 5.75 1800.0 1
CV-1
CHEMBL613507
 IC50 4.79 4.79 16200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 1800.0 nM 5.75 Inhibitory concentration against growth of human colon carcinoma cells 9379434
CV-1 IC50 = 16200.0 nM 4.79 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