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Compound Detail

CHEMBL4070007

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CC1=CCCC(C)(C)C1Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070007
Phase Preclinical
Structure Type MOL
InChI Key PFXULLDGLDNOOD-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
5.90
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H28O3
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.77

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 6200.0 nM 5.21 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 28169537

Literature References

PubMed DOI Target Context # Activities
28169537 10.1021/acs.jnatprod.5b01164 BV-2 1

Data from ChEMBL 36 via Core Engine