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Compound Detail

CHEMBL4060322

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C=C1CCCC(C)(C)[C@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060322
Phase Preclinical
Structure Type MOL
InChI Key VCPZVNMTXCALPA-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.21
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.34
QED
1
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 C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 2.16

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 6500.0 nM 5.19 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