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Compound Detail

CHEMBL4779170

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

Basic Information

ChEMBL ID CHEMBL4779170
Phase Preclinical
Structure Type MOL
InChI Key AKROHRJIWDBTJR-HKBQPEDESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

598.6
MW (Da)
2.94
ALogP
10
HBA
2
HBD
137.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26N4O7S
MW 598.64
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.03

Activity Summary

IC50 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.5 7.5 32.0 1
KB
CHEMBL398
 IC50 7.07 7.07 84.6 1
Hep 3B2
CHEMBL4296437
 IC50 6.98 6.98 105.6 1
Unchecked
CHEMBL612545
 IC50 6.54 6.54 286.3 1
MCF7
CHEMBL387
 IC50 6.2 6.2 632.5 1
MDA-MB-231
CHEMBL400
 IC50 6.13 6.13 743.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 32.0 nM 7.5 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 84.6 nM 7.07 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Hep 3B2 IC50 = 105.6 nM 6.98 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
Unchecked IC50 = 286.3 nM 6.54 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MCF7 IC50 = 632.5 nM 6.2 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457
MDA-MB-231 IC50 = 743.1 nM 6.13 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