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Compound Detail

CHEMBL4758216

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CC[C@@]1(OC(=O)[C@H](CCSC)NC(=S)NC(=O)c2cccs2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758216
Phase Preclinical
Structure Type MOL
InChI Key SYCNTPSRFPFTEI-UGDMGKLASA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

648.8
MW (Da)
4.12
ALogP
11
HBA
2
HBD
128.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28N4O6S3
MW 648.79
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.31

Activity Summary

IC50 6 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 8.35 8.35 4.5 1
A549
CHEMBL392
 IC50 7.7 7.7 20.0 1
KB
CHEMBL398
 IC50 7.38 7.38 41.4 1
Unchecked
CHEMBL612545
 IC50 7.27 7.27 53.5 1
MDA-MB-231
CHEMBL400
 IC50 6.83 6.83 148.5 1
MCF7
CHEMBL387
 IC50 6.1 6.1 801.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 4.5 nM 8.35 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 20.0 nM 7.7 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 41.4 nM 7.38 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Unchecked IC50 = 53.5 nM 7.27 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MDA-MB-231 IC50 = 148.5 nM 6.83 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 31881457
MCF7 IC50 = 801.9 nM 6.1 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457

Literature References

PubMed DOI Target Context # Activities
31881457 10.1016/j.ejmech.2019.111971 Hep 3B2 1
31881457 10.1016/j.ejmech.2019.111971 MCF7 1
31881457 10.1016/j.ejmech.2019.111971 A549 1
31881457 10.1016/j.ejmech.2019.111971 KB 1
31881457 10.1016/j.ejmech.2019.111971 MDA-MB-231 1
31881457 10.1016/j.ejmech.2019.111971 Unchecked 1

Data from ChEMBL 36 via Core Engine