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Compound Detail

CHEMBL215379

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Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](C(=O)Oc1ccccc1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215379
Phase Preclinical
Structure Type MOL
InChI Key KLPMUXHRHSBPJY-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
5.08
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22O5
MW 414.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.27

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.72 4.72 19130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 19130.0 nM 4.72 Inhibition of TRAP activity in RANKL-induced osteoclastogenesis in RAW 264.7 cel... 16872829

Literature References

PubMed DOI Target Context # Activities
16872829 10.1016/j.bmcl.2006.07.019 RAW264.7 2

Data from ChEMBL 36 via Core Engine