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Compound Detail

CHEMBL457686

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CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1O)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457686
Phase Preclinical
Structure Type MOL
InChI Key JJOUBYOHNYJCOU-IBGZPJMESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.02
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O5
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 2.25

Activity Summary

IC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.47 5.47 3400.0 1
RAW264.7
CHEMBL612557
 IC50 4.91 4.615 12300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 3400.0 nM 5.47 Inhibition of aromatase from human placental microsomes 11678652
RAW264.7 IC50 = 12300.0 nM 4.91 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 16643064
RAW264.7 IC50 = 47900.0 nM 4.32 Cytotoxicity against mouse RAW264.7 cells by MTT assay 16643064

Literature References

PubMed DOI Target Context # Activities
27584977 10.1021/acs.jnatprod.6b00444 NON-PROTEIN TARGET 6
16643064 10.1021/np0600346 RAW264.7 3
11678652 10.1021/np010288l Aromatase 1

Data from ChEMBL 36 via Core Engine