Compound Detail
CHEMBL1087180
GANODERIC ACID B Enter ChEMBL ID:
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CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1087180 |
| Name | GANODERIC ACID B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWPLEHFGBRFRKI-BBFKVXDGSA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
4.13
ALogP
6
HBA
3
HBD
129.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.14
Kd 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Kd | 8.05 | 8.05 | 8.8 | 1 |
| P388 CHEMBL389 | IC50 | 5.14 | 5.14 | 7250.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.14 | 5.14 | 7250.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 5.14 | 5.14 | 7250.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.69 | 4.69 | 20230.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.64 | 4.64 | 22630.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.01 | 4.01 | 97400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | Kd | = | 8.81 | nM | 8.05 | Binding affinity to TNF-alpha (unknown origin) | 24974349 |
| SGC-7901 | IC50 | = | 7250.0 | nM | 5.14 | Cytotoxicity against human SGC7901 cells | 23092389 |
| Bel-7402 | IC50 | = | 7250.0 | nM | 5.14 | Cytotoxicity against human Bel7402 cells | 23092389 |
| P388 | IC50 | = | 7250.0 | nM | 5.14 | Cytotoxicity against mouse P388 cells | 23092389 |
| NON-PROTEIN TARGET | IC50 | = | 20230.0 | nM | 4.69 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 27335254 |
| Acetylcholinesterase | IC50 | = | 22630.0 | nM | 4.64 | Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 m... | 21924611 |
| HepG2 | IC50 | = | 97400.0 | nM | 4.01 | Anticancer activity against human HepG2 cells assessed as cell viability after 4... | 24974349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20702092 | 10.1016/j.bmcl.2010.06.093 | 3T3-L1 | 3 |
| 20039640 | 10.1021/np900578h | 3T3-L1 | 2 |
| 21924611 | 10.1016/j.bmcl.2011.04.042 | Acetylcholinesterase | 1 |
| 21924611 | 10.1016/j.bmcl.2011.04.042 | Cholinesterase | 1 |
| 22047696 | 10.1016/j.bmcl.2011.10.035 | Aldo-keto reductase family 1 member B1 | 1 |
| 23092389 | 10.1021/np300412h | SGC-7901 | 1 |
| 23092389 | 10.1021/np300412h | Bel-7402 | 1 |
| 23092389 | 10.1021/np300412h | P388 | 1 |
| 23092389 | 10.1021/np300412h | HeLa | 1 |
| 24070782 | 10.1016/j.bmcl.2013.08.084 | Unchecked | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | No relevant target | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | Tumor necrosis factor | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | HepG2 | 1 |
| 27335254 | 10.1016/j.bmcl.2016.06.023 | NON-PROTEIN TARGET | 1 |
| 27335254 | 10.1016/j.bmcl.2016.06.023 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine