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Compound Detail

CHEMBL4173556

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CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)OCCCOc4ccc(-c5cc(=S)ss5)cc4)c4ccccc34)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173556
Phase Preclinical
Structure Type MOL
InChI Key FLEMVNSPWOGEBS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

627.8
MW (Da)
7.32
ALogP
9
HBA
0
HBD
64.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H29N3O4S3
MW 627.81
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -0.44

Activity Summary

IC50 5 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.56 5.56 2740.0 1
Caco-2
CHEMBL614058
 IC50 5.29 5.29 5100.0 1
SGC-7901
CHEMBL614909
 IC50 4.61 4.61 24740.0 1
MCF7
CHEMBL387
 IC50 4.55 4.55 27860.0 1
Bel-7402
CHEMBL614279
 IC50 4.46 4.46 34250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2740.0 nM 5.56 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29635169
Caco-2 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human Caco2 cells after 72 hrs by MTT assay 29635169
SGC-7901 IC50 = 24740.0 nM 4.61 Antiproliferative activity against human SGC7901 cells after 72 hrs by MTT assay 29635169
MCF7 IC50 = 27860.0 nM 4.55 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29635169
Bel-7402 IC50 = 34250.0 nM 4.46 Antiproliferative activity against human Bel7402 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