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Compound Detail

CHEMBL4513959

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C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513959
Phase Preclinical
Structure Type MOL
InChI Key KDPHBJKMDNXMAZ-HZHRSRAPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
3.91
ALogP
2
HBA
3
HBD
52.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4S
MW 350.49
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GES1
CHEMBL4296415
 IC50 4.93 4.93 11660.0 1
PC-3
CHEMBL390
 IC50 4.72 4.72 18870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GES1 IC50 = 11660.0 nM 4.93 Antiproliferative activity against human GES-1 cells assessed as reduction in ce... 31614257
PC-3 IC50 = 18870.0 nM 4.72 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31614257

Literature References

PubMed DOI Target Context # Activities
31614257 10.1016/j.ejmech.2019.111764 Unchecked 3
31614257 10.1016/j.ejmech.2019.111764 GES1 1
31614257 10.1016/j.ejmech.2019.111764 ECa-109 cell line 1
31614257 10.1016/j.ejmech.2019.111764 MGC-803 1
31614257 10.1016/j.ejmech.2019.111764 PC-3 1

Data from ChEMBL 36 via Core Engine