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Compound Detail

CHEMBL3622215

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O=C1c2ccccc2C(=O)c2c1cc(SCc1ccccc1Cl)c1nsnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622215
Phase Preclinical
Structure Type MOL
InChI Key NCEIIWVNSJUXTF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

422.9
MW (Da)
5.41
ALogP
6
HBA
0
HBD
59.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H11ClN2O2S2
MW 422.92
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.26 5.26 5480.0 1
DU-145
CHEMBL613508
 IC50 5.2 5.2 6380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 5480.0 nM 5.26 Cytotoxicity against human PC3 cells after 48 hrs by SRB assay 26344783
DU-145 IC50 = 6380.0 nM 5.2 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 26344783

Literature References

PubMed DOI Target Context # Activities
26344783 10.1016/j.ejmech.2015.07.052 PC-3 1
26344783 10.1016/j.ejmech.2015.07.052 DU-145 1
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1
28351590 10.1016/j.bmcl.2017.03.039 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine