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Compound Detail

CHEMBL479325

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Oc1cccc(CCc2cc(O)cc(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479325
Phase Preclinical
Structure Type MOL
InChI Key UMZJVKFVOMTAFO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.59
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.76
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 C14H14O3
MW 230.26
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.66

Activity Summary

IC50 2 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ileum
CHEMBL613680
 IC50 5.63 5.63 2360.0 1
RAW264.7
CHEMBL612557
 IC50 4.32 4.32 48220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ileum IC50 = 2360.0 nM 5.63 Spasmolytic activity in guinea pig ileum assessed as inhibition of spontaneous c... 14987052
RAW264.7 IC50 = 48220.0 nM 4.32 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 37852423

Literature References

PubMed DOI Target Context # Activities
27310249 10.1021/acs.jnatprod.6b00252 NON-PROTEIN TARGET 6
27310249 10.1021/acs.jnatprod.6b00252 Molecular identity unknown 5
37852423 10.1016/j.bmcl.2023.129527 RAW264.7 4
14987052 10.1021/np030303h Ileum 3
14987052 10.1021/np030303h Calmodulin 1
27310249 10.1021/acs.jnatprod.6b00252 Colletotrichum truncatum 1

Data from ChEMBL 36 via Core Engine