Compound Detail
CHEMBL2205166
GAMBOGENIC ACID Enter ChEMBL ID:
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CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2
Basic Information
| ChEMBL ID | CHEMBL2205166 |
| Name | GAMBOGENIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCWNBHCZYXWDOV-VSFMGBBVSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
7.27
ALogP
7
HBA
3
HBD
130.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.49
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.49 | 5.49 | 3230.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.49 | 5.49 | 3220.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.46 | 5.46 | 3470.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1210.0 | nM | 5.92 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 28318895 |
| HepG2 | IC50 | = | 3230.0 | nM | 5.49 | Cytotoxicity against human HepG2 cells by MTT assay | - |
| U-251 | IC50 | = | 3220.0 | nM | 5.49 | Cytotoxicity against human U251 cells by MTT assay | - |
| A549 | IC50 | = | 3490.0 | nM | 5.46 | Cytotoxicity against human A549 cells by MTT assay | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3470.0 | nM | 5.46 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 28318895 |
| NON-PROTEIN TARGET | IC50 | = | 4160.0 | nM | 5.38 | Cytotoxicity against human PANC1 cells by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28318895 | 10.1016/j.bmc.2017.03.010 | Tyrosine-protein phosphatase non-receptor type 1 | 4 |
| 22663155 | 10.1021/np300118c | Thioredoxin, mitochondrial | 1 |
| 22663155 | 10.1021/np300118c | Thioredoxin | 1 |
| - | 10.1039/C4MD00407H | A549 | 1 |
| - | 10.1039/C4MD00407H | HepG2 | 1 |
| - | 10.1039/C4MD00407H | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C4MD00407H | U-251 | 1 |
Data from ChEMBL 36 via Core Engine