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Compound Detail

CHEMBL5273423

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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(CCN)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273423
Phase Preclinical
Structure Type MOL
InChI Key NUMAZZJNNOCPBY-IOFMUGTRSA-N
Parent Compound CHEMBL5315365
Active Moiety CHEMBL5315365
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

521.8
MW (Da)
6.74
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.43
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H52ClN3O2
MW 558.25
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 2.30

Activity Summary

IC50 2 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.45 5.45 3570.0 1
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 3570.0 nM 5.45 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 36701870
Unchecked IC50 = 8600.0 nM 5.07 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