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Compound Detail

CHEMBL4776953

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COc1cc2c3c(c4ccc(OCCOC(=O)[C@@H](N)Cc5ccccc5)cc4c2cc1OC)CN1CCC[C@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776953
Phase Preclinical
Structure Type MOL
InChI Key JFBXMBPDQZAQLR-CHJDUVSTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
5.02
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N2O5
MW 540.66
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.22 6.22 600.0 1
Bel-7402
CHEMBL614279
 IC50 5.64 5.64 2279.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 600.0 nM 6.22 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Bel-7402 IC50 = 2279.0 nM 5.64 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