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Compound Detail

CHEMBL33502

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CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\C1=[N+](CC)CCS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33502
Phase Preclinical
Structure Type MOL
InChI Key KNCIJUSJTRQDPU-ZJSKVYKZSA-M
Parent Compound CHEMBL1178586
Active Moiety CHEMBL1178586
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
2.20
ALogP
6
HBA
0
HBD
28.2
PSA (Ų)
0.73
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 C21H25N3O3S3
MW 463.65
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CX-1
CHEMBL614566
 IC50 5.98 5.98 1040.0 1
KB
CHEMBL398
 IC50 5.21 5.21 6220.0 1
CV-1
CHEMBL613507
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CX-1 IC50 = 1040.0 nM 5.98 In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... 9438030
KB IC50 = 6220.0 nM 5.21 In vitro inhibition of growth of KB cells (cytotoxic assay). 9438030
CV-1 IC50 = 13200.0 nM 4.88 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