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Compound Detail

CHEMBL4084109

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CNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3nc(C)oc3C(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084109
Phase Preclinical
Structure Type MOL
InChI Key UGGCMFDXCKXSPS-PGRDOPGGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.71
ALogP
4
HBA
1
HBD
64.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O3
MW 368.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.66

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 5.725 40.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.0 nM 7.4 Inhibition of RANKL-induced C57BL/6 mouse bone marrow monocytes differentiation ... 28288319
Unchecked IC50 = 88300.0 nM 4.05 Cytotoxicity against C57BL/6 mouse bone marrow monocytes assessed as reduction i... 28288319

Literature References

PubMed DOI Target Context # Activities
28288319 10.1016/j.ejmech.2017.03.008 Unchecked 25
28288319 10.1016/j.ejmech.2017.03.008 Mus musculus 10
28288319 10.1016/j.ejmech.2017.03.008 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine