Compound Detail
CHEMBL410525
O-ACETYLURSOLIC ACID Enter ChEMBL ID:
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL410525 |
| Name | O-ACETYLURSOLIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHFUCJXOLZAQNH-OTMOLZNZSA-N |
12
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
498.8
MW (Da)
7.66
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 5.1
EC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.68 | 5.68 | 2111.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.55 | 5.55 | 2828.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 5.49 | 5.49 | 3261.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.04 | 4.8533 | 9080.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.85 | 4.85 | 14270.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.71 | 4.71 | 19360.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.62 | 4.62 | 23890.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.42 | 4.42 | 37670.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.03 | 4.03 | 92940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine