Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1958054

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c3c(c4ccc(O)cc4c2cc1OC)CN1CCC[C@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1958054
Phase Preclinical
Structure Type MOL
InChI Key BFZAOGGSKQRCNS-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.24
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO3
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.3 7.3 50.0 1
Bel-7402
CHEMBL614279
 IC50 6.54 6.54 292.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 50.0 nM 7.3 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Bel-7402 IC50 = 292.0 nM 6.54 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
22417638 10.1016/j.ejmech.2012.02.048 A549 4
22417638 10.1016/j.ejmech.2012.02.048 HL-60 4
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