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Compound Detail

CHEMBL3621758

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CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC4=C(C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621758
Phase Preclinical
Structure Type MOL
InChI Key PQCNMEKFPHIIHE-QESWSWRDSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
4.70
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.62
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 C23H25ClO5
MW 416.90
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.62

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.72 5.2 1900.0 2
Unchecked
CHEMBL612545
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1900.0 nM 5.72 Inhibition of nitric oxide production in LPS-stimulated mouse RAW264.7 cells pre... 26343828
Unchecked IC50 = 5100.0 nM 5.29 Inhibition of TNFalpha-induced NF-kappaB activity (unknown origin) transfected i... 26343828
RAW264.7 IC50 = 20700.0 nM 4.68 Cytotoxicity against LPS-stimulated mouse RAW264.7 cells assessed as cell surviv... 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