Compound Detail
CHEMBL439422
ACETYL ALEURITOLIC ACID Enter ChEMBL ID:
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@@]5(C(=O)O)CCC(C)(C)C[C@H]54)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL439422 |
| Name | ACETYL ALEURITOLIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UROPGAQBZGIPQC-VUHMTIHWSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
498.8
MW (Da)
7.80
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
EC50 6 meas. best 4.82
IC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.82 | 4.82 | 15015.0 | 2 |
| HepG2 CHEMBL395 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
| BJ CHEMBL614358 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
| Raji CHEMBL614628 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.58 | 4.58 | 26041.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against human U251 cells after 48 hrs by sulforhodamine B assay | 20958014 |
| Plasmodium falciparum | EC50 | = | 15015.0 | nM | 4.82 | Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... | 23747806 |
| Plasmodium falciparum | EC50 | = | 15015.0 | nM | 4.82 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 23747806 |
| BJ | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against human BJ cells after 72 hrs by celltiter-glo assay | 23747806 |
| HEK293 | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against HEK293 cells after 72 hrs by celltiter-glo assay | 23747806 |
| HepG2 | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against human HepG2 cells after 72 hrs by celltiter-glo assay | 23747806 |
| Raji | EC50 | = | 26041.7 | nM | 4.58 | Cytotoxicity against human Raji cells after 72 hrs by celltiter-glo assay | 23747806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23747806 | 10.1016/j.ejmech.2013.04.030 | Plasmodium falciparum | 2 |
| 30350995 | 10.1021/acs.jnatprod.8b00585 | BV-2 | 2 |
| 18179177 | 10.1021/np070629g | NCI-H187 | 1 |
| 18179177 | 10.1021/np070629g | NON-PROTEIN TARGET | 1 |
| 7515410 | 10.1021/np50105a017 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 7515410 | 10.1021/np50105a017 | Unchecked | 1 |
| 20958014 | 10.1021/np100440p | U-251 | 1 |
| 20958014 | 10.1021/np100440p | K562 | 1 |
| 20958014 | 10.1021/np100440p | MCF7 | 1 |
| 20958014 | 10.1021/np100440p | SK-LU-1 | 1 |
| 20958014 | 10.1021/np100440p | PC-3 | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | BJ | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | HEK293 | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | HepG2 | 1 |
| 23747806 | 10.1016/j.ejmech.2013.04.030 | Raji | 1 |
Data from ChEMBL 36 via Core Engine