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Compound Detail

CHEMBL2036345

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O=C1/C(=C/c2ccncc2)CSC/C1=C\c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036345
Phase Preclinical
Structure Type MOL
InChI Key WTHAJLWQPDJAQG-KAVGSWPWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.26
ALogP
4
HBA
0
HBD
42.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2OS
MW 294.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.49

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.16 6.16 700.0 1
PANC-1
CHEMBL614139
 IC50 5.94 5.94 1140.0 1
HT-29
CHEMBL384
 IC50 5.89 5.89 1290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 700.0 nM 6.16 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 1140.0 nM 5.94 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
HT-29 IC50 = 1290.0 nM 5.89 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677

Literature References

PubMed DOI Target Context # Activities
24960549 10.1021/jm401352a NON-PROTEIN TARGET 2
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1

Data from ChEMBL 36 via Core Engine