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Compound Detail

CHEMBL34783

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CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34783
Phase Preclinical
Structure Type MOL
InChI Key QQSNJOYFSVBBKK-PHEASTCWSA-M
Parent Compound CHEMBL1178615
Active Moiety CHEMBL1178615
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.53
ALogP
5
HBA
0
HBD
29.1
PSA (Ų)
0.45
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 C27H27N3O3S2
MW 505.67
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.55 6.55 280.0 1
CX-1
CHEMBL614566
 IC50 6.55 6.55 280.0 1
CV-1
CHEMBL613507
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 280.0 nM 6.55 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 280.0 nM 6.55 In vitro inhibition of growth of KB cells (cytotoxic assay). 9438030
CV-1 IC50 = 8700.0 nM 5.06 Compound was tested in vitro for inhibition of growth of cytotoxic CV-1 cell lin... 9438030

Literature References

PubMed DOI Target Context # Activities
9438030 10.1021/jm970590k ADMET 2
9438030 10.1021/jm970590k CX-1 1
9438030 10.1021/jm970590k KB 1
9438030 10.1021/jm970590k CV-1 1
9438030 10.1021/jm970590k Mus musculus 1

Data from ChEMBL 36 via Core Engine