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

CHEMBL138061

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
Oc1ccc(Cc2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138061
Phase Preclinical
Structure Type MOL
InChI Key PXKLMJQFEQBVLD-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
2.69
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.78
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 C13H12O2
MW 200.24
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.29

Activity Summary

EC50 5 meas. best 6.04
IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 6.04 6.04 909.0 2
Estrogen receptor
CHEMBL206
 IC50 5.85 5.85 1427.0 1
Estrogen receptor beta
CHEMBL242
 EC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 910.0 nM 6.04 Agonist activity at human Gal4-ERalpha by reporter gene assay 23768907
Estrogen receptor EC50 = 909.0 nM 6.04 Agonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cel... 30940565
Estrogen receptor IC50 = 1427.0 nM 5.85 Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET a... 30940565
Estrogen receptor beta EC50 = 1900.0 nM 5.72 Agonist activity at human Gal4-ERbeta by reporter gene assay 23768907

Literature References

PubMed DOI Target Context # Activities
30940565 10.1016/j.bmc.2019.03.042 Estrogen receptor 5
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
31204226 10.1016/j.bmc.2019.06.008 Melatonin receptor type 1A 2
31204226 10.1016/j.bmc.2019.06.008 Melatonin receptor type 1B 2
23768907 10.1016/j.bmcl.2013.05.067 Estrogen receptor 2
23768907 10.1016/j.bmcl.2013.05.067 Estrogen receptor beta 2
24630694 10.1016/j.bmc.2014.02.025 Estrogen receptor 1
24630694 10.1016/j.bmc.2014.02.025 Estrogen receptor beta 1
23643898 10.1016/j.bmc.2013.04.012 Unchecked 1
23356964 10.1021/np300609u Radical scavenging activity 1
9784117 10.1021/jm980315d COS-7 1
35704432 10.1021/acs.jnatprod.2c00055 HeLa S3 1
35704432 10.1021/acs.jnatprod.2c00055 Aneurinibacillus migulanus 1
35704432 10.1021/acs.jnatprod.2c00055 Staphylococcus aureus 1
35704432 10.1021/acs.jnatprod.2c00055 Pseudomonas aeruginosa 1
35704432 10.1021/acs.jnatprod.2c00055 Rhizomucor miehei 1
35704432 10.1021/acs.jnatprod.2c00055 Penicillium chrysogenum 1
35704432 10.1021/acs.jnatprod.2c00055 Paecilomyces variotii 1
35704432 10.1021/acs.jnatprod.2c00055 Phytophthora infestans 1
35704432 10.1021/acs.jnatprod.2c00055 Candida albicans 1

Data from ChEMBL 36 via Core Engine