Compound Detail
CHEMBL500910
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CO[C@H]1O[C@@]2(C)CC[C@@]13CC[C@]1(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]41C)[C@H]3[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL500910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KODHIHGBCAPDKG-GCWNOTCBSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.8
MW (Da)
7.21
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
| WI-38 VA13 CHEMBL612807 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.12 | 4.11 | 76000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human Hep G2 by WST-8 assay | 16933868 |
| ADMET | IC50 | = | 11800.0 | nM | 4.93 | Cytotoxicity against human WI38 cells by WST-8 assay | 16933868 |
| WI-38 VA13 | IC50 | = | 11700.0 | nM | 4.93 | Cytotoxicity against human VA-13 cells by by WST-8 assay | 16933868 |
| A549 | IC50 | = | 76000.0 | nM | 4.12 | Cytotoxicity against human A549 cells after 24 hrs by MTT assay | 16933868 |
| A549 | IC50 | = | 80000.0 | nM | 4.1 | Antiinflammatory activity in human A549 cells assessed as inhibition of ICAM1 in... | 16933868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16933868 | 10.1021/np0680073 | A549 | 2 |
| 16933868 | 10.1021/np0680073 | ADMET | 1 |
| 16933868 | 10.1021/np0680073 | WI-38 VA13 | 1 |
| 16933868 | 10.1021/np0680073 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine