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Compound Detail

CHEMBL4171636

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

Basic Information

ChEMBL ID CHEMBL4171636
Phase Preclinical
Structure Type MOL
InChI Key VTGFBUJURDYKMR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

597.8
MW (Da)
7.69
ALogP
8
HBA
0
HBD
54.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H27N3O3S3
MW 597.79
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.33

Activity Summary

IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 IC50 5.39 5.39 4080.0 1
HL-60
CHEMBL383
 IC50 4.85 4.85 14060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 IC50 = 4080.0 nM 5.39 Antiproliferative activity against human Caco2 cells after 72 hrs by MTT assay 29635169
HL-60 IC50 = 14060.0 nM 4.85 Antiproliferative activity against human HL60 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