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

CHEMBL4787027

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(OC(=O)N(C)C)cc4c2cc1OC)CN1CCC[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787027
Phase Preclinical
Structure Type MOL
InChI Key HHLWZWYZTFIRQJ-OAHLLOKOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.59
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O4
MW 420.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.17

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.55 5.55 2832.0 1
Bel-7402
CHEMBL614279
 IC50 5.08 5.08 8257.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2832.0 nM 5.55 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Bel-7402 IC50 = 8257.0 nM 5.08 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