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Compound Detail

CHEMBL4092446

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COc1ccc2c(c1)[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092446
Phase Preclinical
Structure Type MOL
InChI Key QUFHEHHPBVNKDT-QFBILLFUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
4.04
ALogP
3
HBA
0
HBD
35.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23NO2
MW 297.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.91

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7500.0 nM 5.12 Inhibition of RANKL-induced C57BL/6 mouse bone marrow monocytes differentiation ... 28288319

Literature References

PubMed DOI Target Context # Activities
28288319 10.1016/j.ejmech.2017.03.008 Unchecked 4

Data from ChEMBL 36 via Core Engine