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Compound Detail

CHEMBL4760371

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CC[C@@]1(OC(=O)CCCCNC(=S)NC(=O)c2cccc(Cl)c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760371
Phase Preclinical
Structure Type MOL
InChI Key XDEOOBXJELMXJW-XIFFEERXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

645.1
MW (Da)
4.76
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H29ClN4O6S
MW 645.14
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 7.02 7.02 96.4 1
A549
CHEMBL392
 IC50 6.33 6.33 463.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 96.4 nM 7.02 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 463.7 nM 6.33 Cytotoxicity against human A549 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