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Compound Detail

CHEMBL4763485

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O=C1c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)c([N+](=O)[O-])cc(c23)C(=O)N1Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763485
Phase Preclinical
Structure Type MOL
InChI Key GQNAKFZNLCJXRA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
5.71
ALogP
8
HBA
1
HBD
99.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H25N5O4S2
MW 583.70
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.19

Activity Summary

IC50 3 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 4.88 4.88 13340.0 1
SMMC-7721
CHEMBL613831
 IC50 4.83 4.83 14810.0 1
MGC-803
CHEMBL3706566
 IC50 4.74 4.74 18350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 13340.0 nM 4.88 Antiproliferative activity against human T-24 cells by MTT assay 33109400
SMMC-7721 IC50 = 14810.0 nM 4.83 Antiproliferative activity against human SMMC-7721 cells by MTT assay 33109400
MGC-803 IC50 = 18350.0 nM 4.74 Antiproliferative activity against human MGC-803 cells by MTT assay 33109400

Literature References

PubMed DOI Target Context # Activities
33109400 10.1016/j.ejmech.2020.112951 SMMC-7721 1
33109400 10.1016/j.ejmech.2020.112951 T-24 1
33109400 10.1016/j.ejmech.2020.112951 SK-OV-3 1
33109400 10.1016/j.ejmech.2020.112951 A549 1
33109400 10.1016/j.ejmech.2020.112951 MGC-803 1

Data from ChEMBL 36 via Core Engine