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Compound Detail

CHEMBL4793468

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

Basic Information

ChEMBL ID CHEMBL4793468
Phase Preclinical
Structure Type MOL
InChI Key BCHCEMIHEUIXII-JKFCTSDTSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

672.8
MW (Da)
4.07
ALogP
11
HBA
2
HBD
137.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32N4O7S2
MW 672.78
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.08

Activity Summary

IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 9.22 9.22 0.6 1
A549
CHEMBL392
 IC50 8.57 8.57 2.7 1
KB
CHEMBL398
 IC50 8.08 8.08 8.4 1
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.1 1
MDA-MB-231
CHEMBL400
 IC50 6.9 6.9 125.6 1
MCF7
CHEMBL387
 IC50 6.23 6.23 583.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 0.6 nM 9.22 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 2.7 nM 8.57 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 8.4 nM 8.08 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Unchecked IC50 = 44.1 nM 7.36 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MDA-MB-231 IC50 = 125.6 nM 6.9 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 31881457
MCF7 IC50 = 583.8 nM 6.23 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