Compound Detail
CHEMBL5173721
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C=C(C)[C@@H]1CC[C@]2(NCC3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5173721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFVDCTYCLNDPTF-LULVYGCASA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
560.9
MW (Da)
7.76
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.73 | 5.28 | 1860.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 5.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 1860.0 | nM | 5.73 | Inhibition of RANKL/M-CSF-induced osteoclastogenesis in mouse RAW264.7 cells mea... | 34491054 |
| RAW264.7 | IC50 | = | 2320.0 | nM | 5.63 | Antiinflammatory activity against LPS-induced mouse RAW264.7 cells assessed as r... | 34491054 |
| RAW264.7 | IC50 | = | 8100.0 | nM | 5.09 | Antiinflammatory activity against LPS-induced mouse RAW264.7 cells assessed as r... | 34491054 |
| RAW264.7 | IC50 | = | 21410.0 | nM | 4.67 | Antiinflammatory activity against LPS-induced mouse RAW264.7 cells assessed as r... | 34491054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34491054 | 10.1021/acs.jmedchem.1c01019 | Unchecked | 8 |
| 34491054 | 10.1021/acs.jmedchem.1c01019 | Rattus norvegicus | 8 |
| 34491054 | 10.1021/acs.jmedchem.1c01019 | RAW264.7 | 7 |
| 34491054 | 10.1021/acs.jmedchem.1c01019 | MAP kinase p38 | 2 |
| 34491054 | 10.1021/acs.jmedchem.1c01019 | ADMET | 2 |
| 34491054 | 10.1021/acs.jmedchem.1c01019 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine