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Compound Detail

CHEMBL4756513

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CC[C@@]1(OC(=O)[C@H](Cc2ccccc2)NC(=S)NC(=O)c2ccc(OC)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756513
Phase Preclinical
Structure Type MOL
InChI Key QJNLTVIMPKUYKJ-BFXRBFBZSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

688.8
MW (Da)
4.55
ALogP
10
HBA
2
HBD
137.8
PSA (Ų)
0.17
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 C38H32N4O7S
MW 688.76
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness 0.08

Activity Summary

IC50 6 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 8.11 8.11 7.7 1
A549
CHEMBL392
 IC50 7.32 7.32 48.4 1
KB
CHEMBL398
 IC50 7.05 7.05 90.0 1
Unchecked
CHEMBL612545
 IC50 6.73 6.73 185.2 1
MDA-MB-231
CHEMBL400
 IC50 6.16 6.16 689.4 1
MCF7
CHEMBL387
 IC50 6.03 6.03 943.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 7.7 nM 8.11 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 48.4 nM 7.32 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 90.0 nM 7.05 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Unchecked IC50 = 185.2 nM 6.73 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MDA-MB-231 IC50 = 689.4 nM 6.16 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 31881457
MCF7 IC50 = 943.8 nM 6.03 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