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Compound Detail

CHEMBL4777686

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CC[C@@]1(OC(=O)CNC(=S)NC(=O)C2CCCC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777686
Phase Preclinical
Structure Type MOL
InChI Key WGBYPWATXSJQIO-LJAQVGFWSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
2.81
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.28
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 C29H28N4O6S
MW 560.63
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.11

Activity Summary

IC50 6 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 8.72 8.72 1.9 1
A549
CHEMBL392
 IC50 8.29 8.29 5.1 1
KB
CHEMBL398
 IC50 7.22 7.22 60.4 1
Unchecked
CHEMBL612545
 IC50 6.95 6.95 111.6 1
MCF7
CHEMBL387
 IC50 6.91 6.91 121.8 1
MDA-MB-231
CHEMBL400
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 1.9 nM 8.72 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 5.1 nM 8.29 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 60.4 nM 7.22 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Unchecked IC50 = 111.6 nM 6.95 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MCF7 IC50 = 121.8 nM 6.91 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457
MDA-MB-231 IC50 = 330.0 nM 6.48 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