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

CHEMBL4548882

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
CCCc1ccc(O)c(-c2ccc3c(c2)CC(C)O3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548882
Phase Preclinical
Structure Type MOL
InChI Key CBVWWHZVDACKQL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
4.34
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.90
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 C18H20O2
MW 268.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.57

Activity Summary

IC50 3 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.14 4.14 72860.0 1
A549
CHEMBL392
 IC50 4.02 4.02 96110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 72860.0 nM 4.14 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 31278004
A549 IC50 = 96110.0 nM 4.02 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 31278004

Literature References

PubMed DOI Target Context # Activities
31278004 10.1016/j.bmc.2019.06.042 K562 1
31278004 10.1016/j.bmc.2019.06.042 A549 1
31278004 10.1016/j.bmc.2019.06.042 HepG2 1
31278004 10.1016/j.bmc.2019.06.042 No relevant target 1

Data from ChEMBL 36 via Core Engine