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Compound Detail

CHEMBL4754567

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CC[C@@]1(OC(=O)[C@H](C)NC(=S)NC(=O)c2ccc(C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754567
Phase Preclinical
Structure Type MOL
InChI Key VOELKNOORMTBKQ-UPTQXZAWSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

596.7
MW (Da)
3.63
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H28N4O6S
MW 596.67
Aromatic Rings 4
Heavy Atoms 43

Activity Summary

IC50 6 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.37 7.37 42.7 1
KB
CHEMBL398
 IC50 7.09 7.09 80.7 1
MCF7
CHEMBL387
 IC50 6.85 6.85 141.9 1
Hep 3B2
CHEMBL4296437
 IC50 6.83 6.83 148.7 1
Unchecked
CHEMBL612545
 IC50 6.75 6.75 175.8 1
MDA-MB-231
CHEMBL400
 IC50 6.37 6.37 427.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 42.7 nM 7.37 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 80.7 nM 7.09 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
MCF7 IC50 = 141.9 nM 6.85 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457
Hep 3B2 IC50 = 148.7 nM 6.83 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
Unchecked IC50 = 175.8 nM 6.75 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MDA-MB-231 IC50 = 427.5 nM 6.37 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 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