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Compound Detail

CHEMBL4161032

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CN1c2ccccc2C(=O)N2CCc3c(n(CCCCC(=O)Oc4ccc(-c5cc(=S)ss5)cc4)c4ccccc34)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161032
Phase Preclinical
Structure Type MOL
InChI Key SZZCNALFSHNJMX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

611.8
MW (Da)
8.08
ALogP
8
HBA
0
HBD
54.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H29N3O3S3
MW 611.81
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.52 4.52 30220.0 1
Caco-2
CHEMBL614058
 IC50 4.42 4.42 38060.0 1
MCF7
CHEMBL387
 IC50 4.31 4.31 48730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 30220.0 nM 4.52 Antiproliferative activity against human SGC7901 cells after 72 hrs by MTT assay 29635169
Caco-2 IC50 = 38060.0 nM 4.42 Antiproliferative activity against human Caco2 cells after 72 hrs by MTT assay 29635169
MCF7 IC50 = 48730.0 nM 4.31 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29635169

Literature References

PubMed DOI Target Context # Activities
29635169 10.1016/j.ejmech.2018.04.009 Bel-7402 1
29635169 10.1016/j.ejmech.2018.04.009 MCF7 1
29635169 10.1016/j.ejmech.2018.04.009 SGC-7901 1
29635169 10.1016/j.ejmech.2018.04.009 Caco-2 1
29635169 10.1016/j.ejmech.2018.04.009 HL-60 1
29635169 10.1016/j.ejmech.2018.04.009 PBMC 1

Data from ChEMBL 36 via Core Engine