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Compound Detail

CHEMBL5290776

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(C7CCNC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290776
Phase Preclinical
Structure Type MOL
InChI Key RBEOCQXGRYVMSH-OYWGAMJCSA-N
Parent Compound CHEMBL5316116
Active Moiety CHEMBL5316116
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

547.8
MW (Da)
7.32
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H54ClN3O2
MW 584.29
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 2.24

Activity Summary

IC50 2 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.99 5.99 1020.0 1
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1020.0 nM 5.99 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 36701870
Unchecked IC50 = 2720.0 nM 5.57 Anti-osteoclastogensis activity in BALB/c mouse bone marrow macrophage cells ass... 36701870

Literature References

PubMed DOI Target Context # Activities
36701870 10.1016/j.bmc.2023.117177 Unchecked 3
36701870 10.1016/j.bmc.2023.117177 RAW264.7 2
36701870 10.1016/j.bmc.2023.117177 Macrophage 1

Data from ChEMBL 36 via Core Engine