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

CHEMBL115488

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
COc1cccc(C=C2c3ccccc3C(=O)c3ccccc32)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115488
Phase Preclinical
Structure Type MOL
InChI Key UWLRWVSJLRYZRA-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.53
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16O3
MW 328.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.12

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAXF401 cell line
CHEMBL612703
 IC50 7.7 7.7 20.0 1
RXF 944
CHEMBL614889
 IC50 6.44 6.44 360.0 1
K562
CHEMBL385
 IC50 6.14 6.14 730.0 1
MCF7
CHEMBL387
 IC50 6.1 6.1 800.0 1
Tubulin
CHEMBL2111354
 IC50 6.04 6.04 910.0 1
SF-268
CHEMBL613977
 IC50 6.01 6.01 980.0 1
Lung LXF 629L tumor cell line
CHEMBL614689
 IC50 5.7 5.7 2020.0 1
NCI-H460
CHEMBL396
 IC50 5.48 5.48 3330.0 1
LXFL 529
CHEMBL614110
 IC50 5.35 5.35 4450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAXF401 cell line IC50 = 20.0 nM 7.7 Tested for induction of cellular death in Human breast 401NL tumor cell line in ... 12852768
RXF 944 IC50 = 360.0 nM 6.44 Tested for induction of cellular death in Human renal RXF 944L tumor cell line i... 12852768
K562 IC50 = 730.0 nM 6.14 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768
MCF7 IC50 = 800.0 nM 6.1 Tested for induction of cellular death in Human breast MCF-7 tumor cell line in ... 12852768
Tubulin IC50 = 910.0 nM 6.04 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 12852768
SF-268 IC50 = 980.0 nM 6.01 Tested for induction of cellular death in Human ZNS SF-268 tumor cell line in Pr... 12852768
Lung LXF 629L tumor cell line IC50 = 2020.0 nM 5.7 Tested for induction of cellular death in Human lung LXF 629L tumor cell line in... 12852768
NCI-H460 IC50 = 3330.0 nM 5.48 Tested for induction of cellular death in Human lung H-460 tumor cell line in Pr... 12852768
LXFL 529 IC50 = 4450.0 nM 5.35 Tested for induction of cellular death in Human lung LXF 529L tumor cell line in... 12852768

Literature References

PubMed DOI Target Context # Activities
12852768 10.1021/jm0307685 K562 1
12852768 10.1021/jm0307685 Tubulin 1
12852768 10.1021/jm0307685 SF-268 1
12852768 10.1021/jm0307685 NCI-H460 1
12852768 10.1021/jm0307685 Lung LXF 629L tumor cell line 1
12852768 10.1021/jm0307685 LXFL 529 1
12852768 10.1021/jm0307685 MCF7 1
12852768 10.1021/jm0307685 MAXF401 cell line 1
12852768 10.1021/jm0307685 RXF 944 1
12852768 10.1021/jm0307685 Sus scrofa 1

Data from ChEMBL 36 via Core Engine