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Compound Detail

CHEMBL4744610

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

Basic Information

ChEMBL ID CHEMBL4744610
Phase Preclinical
Structure Type MOL
InChI Key IKQGBSAXSLZXQU-PMERELPUSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

647.5
MW (Da)
3.70
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.22
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 C30H23BrN4O6S
MW 647.51
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.10

Activity Summary

IC50 6 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 7.75 7.75 17.8 1
A549
CHEMBL392
 IC50 7.63 7.63 23.5 1
Unchecked
CHEMBL612545
 IC50 7.38 7.38 41.5 1
KB
CHEMBL398
 IC50 7.17 7.17 67.6 1
MCF7
CHEMBL387
 IC50 6.7 6.7 198.0 1
MDA-MB-231
CHEMBL400
 IC50 6.7 6.7 201.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 17.8 nM 7.75 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 23.5 nM 7.63 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
Unchecked IC50 = 41.5 nM 7.38 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
KB IC50 = 67.6 nM 7.17 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
MCF7 IC50 = 198.0 nM 6.7 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457
MDA-MB-231 IC50 = 201.5 nM 6.7 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