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Compound Detail

CHEMBL2289195

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COc1cc2c3c(c4ccc(OCCO)cc4c2cc1OC)CN1CCC[C@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2289195
Phase Preclinical
Structure Type MOL
InChI Key KFMHDPQGPQMNJL-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.90
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO4
MW 393.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.44

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.66 6.66 220.0 1
Bel-7402
CHEMBL614279
 IC50 6.43 6.43 374.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 220.0 nM 6.66 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Bel-7402 IC50 = 374.0 nM 6.43 Antiproliferative activity against human Bel-7402 cells after 72 hrs by SRB assa... 31171403

Literature References

PubMed DOI Target Context # Activities
23320928 10.1021/jf304905k Tobacco mosaic virus 8
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