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Compound Detail

CHEMBL33149

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CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc(C)[n+]1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33149
Phase Preclinical
Structure Type MOL
InChI Key OVHOEBNLTNVRDO-KPJFUTMLSA-M
Parent Compound CHEMBL1178577
Active Moiety CHEMBL1178577
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
2.74
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.62
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 C22H25N3O3S3
MW 475.66
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.02

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 6.96 6.96 110.0 1
KB
CHEMBL398
 IC50 6.02 6.02 950.0 1
CV-1
CHEMBL613507
 IC50 4.63 4.63 23600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 110.0 nM 6.96 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 950.0 nM 6.02 In vitro inhibition of growth of KB cells (cytotoxic assay). 9438030
CV-1 IC50 = 23600.0 nM 4.63 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