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Compound Detail

CHEMBL3621756

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C/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)CC)=CC2=C(Cl)C(=O)[C@@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621756
Phase Preclinical
Structure Type MOL
InChI Key DIBDMIBWFDRKHK-ODXBHRCKSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.9
MW (Da)
4.75
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClO4
MW 390.91
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 2.72

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.38 5.38 4200.0 2
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 4200.0 nM 5.38 Inhibition of nitric oxide production in LPS-stimulated mouse RAW264.7 cells pre... 26343828
RAW264.7 IC50 = 4200.0 nM 5.38 Cytotoxicity against LPS-stimulated mouse RAW264.7 cells assessed as cell surviv... 26343828
Unchecked IC50 = 7600.0 nM 5.12 Inhibition of TNFalpha-induced NF-kappaB activity (unknown origin) transfected i... 26343828

Literature References

PubMed DOI Target Context # Activities
26343828 10.1016/j.bmcl.2015.08.063 RAW264.7 4
26343828 10.1016/j.bmcl.2015.08.063 Unchecked 2
26343828 10.1016/j.bmcl.2015.08.063 HEK293 1

Data from ChEMBL 36 via Core Engine