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Compound Detail

CHEMBL4760857

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CCOC(=O)Oc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCN1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760857
Phase Preclinical
Structure Type MOL
InChI Key KOVAYSGUHLMPPU-OAHLLOKOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.07
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27NO5
MW 421.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.31

Activity Summary

IC50 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.18 7.18 66.0 1
Bel-7402
CHEMBL614279
 IC50 6.98 6.98 105.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 66.0 nM 7.18 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Bel-7402 IC50 = 105.0 nM 6.98 Antiproliferative activity against human Bel-7402 cells after 72 hrs by SRB assa... 31171403

Literature References

PubMed DOI Target Context # Activities
31171403 10.1016/j.bmc.2019.05.030 Bel-7402 1
31171403 10.1016/j.bmc.2019.05.030 HL-60 1

Data from ChEMBL 36 via Core Engine