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Compound Detail

CHEMBL4467841

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CCOC(=O)C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)(NC=O)C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467841
Phase Preclinical
Structure Type MOL
InChI Key UXQGNOHNSOXZOG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.00
ALogP
7
HBA
1
HBD
100.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31NO7
MW 505.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.12

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.33 4.33 46500.0 1
BALB/3T3
CHEMBL613876
 IC50 4.16 4.16 68600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 46500.0 nM 4.33 Antiproliferative activity against HLMEC after 72 hrs by SRB assay 27624521
BALB/3T3 IC50 = 68600.0 nM 4.16 Antiproliferative activity against mouse BALB/3T3 cells after 72 hrs by SRB assa... 27624521

Literature References

PubMed DOI Target Context # Activities
27624521 10.1016/j.bmc.2016.08.054 Cytosol aminopeptidase 1
27624521 10.1016/j.bmc.2016.08.054 MCF10 1
27624521 10.1016/j.bmc.2016.08.054 BALB/3T3 1
27624521 10.1016/j.bmc.2016.08.054 Unchecked 1
27624521 10.1016/j.bmc.2016.08.054 HL-60 1
27624521 10.1016/j.bmc.2016.08.054 HL60/MX2 1
27624521 10.1016/j.bmc.2016.08.054 MCF7 1

Data from ChEMBL 36 via Core Engine