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Compound Detail

CHEMBL32087

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CN(C)CCN1C(=O)c2cccc3c2c(cc2ccsc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32087
Phase Preclinical
Structure Type MOL
InChI Key WFDNFFJNMQSHOJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.21
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.69
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 C18H16N2O2S
MW 324.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.12 6.12 750.0 1
HeLa
CHEMBL399
 IC50 6.07 6.07 860.0 1
PC-3
CHEMBL390
 IC50 5.92 5.92 1190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 750.0 nM 6.12 In vitro cytotoxicity against human colon carcinoma (HT-29) cell line 14998328
HeLa IC50 = 860.0 nM 6.07 In vitro cytotoxicity against human cervical carcinoma (HeLa) cell line 14998328
PC-3 IC50 = 1190.0 nM 5.92 In vitro cytotoxicity against human prostate carcinoma (PC-3) cell line 14998328

Literature References

PubMed DOI Target Context # Activities
14998328 10.1021/jm0308850 HT-29 1
14998328 10.1021/jm0308850 HeLa 1
14998328 10.1021/jm0308850 PC-3 1

Data from ChEMBL 36 via Core Engine