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Compound Detail

CHEMBL4169372

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CN1c2ccccc2C(=O)N2CCc3c(n(CCCC(=O)OCCOc4ccc(-c5cc(=S)ss5)cc4)c4ccccc34)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169372
Phase Preclinical
Structure Type MOL
InChI Key APKDTJYMWVGURG-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

641.8
MW (Da)
7.71
ALogP
9
HBA
0
HBD
64.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31N3O4S3
MW 641.84
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -0.42

Activity Summary

IC50 5 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.99 5.99 1030.0 1
Caco-2
CHEMBL614058
 IC50 5.38 5.38 4180.0 1
MCF7
CHEMBL387
 IC50 4.4 4.4 40170.0 1
Bel-7402
CHEMBL614279
 IC50 4.34 4.34 45240.0 1
SGC-7901
CHEMBL614909
 IC50 4.33 4.33 47350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29635169
Caco-2 IC50 = 4180.0 nM 5.38 Antiproliferative activity against human Caco2 cells after 72 hrs by MTT assay 29635169
MCF7 IC50 = 40170.0 nM 4.4 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29635169
Bel-7402 IC50 = 45240.0 nM 4.34 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 29635169
SGC-7901 IC50 = 47350.0 nM 4.33 Antiproliferative activity against human SGC7901 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