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Compound Detail

CHEMBL4162194

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

Basic Information

ChEMBL ID CHEMBL4162194
Phase Preclinical
Structure Type MOL
InChI Key HMSZUYHFXXRPBB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

655.9
MW (Da)
8.10
ALogP
9
HBA
0
HBD
64.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33N3O4S3
MW 655.87
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.98 5.98 1040.0 1
Caco-2
CHEMBL614058
 IC50 5.55 5.55 2810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1040.0 nM 5.98 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29635169
Caco-2 IC50 = 2810.0 nM 5.55 Antiproliferative activity against human Caco2 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