Compound Detail
CHEMBL258249
ALEURITOLIC ACID Enter ChEMBL ID:
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CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL258249 |
| Name | ALEURITOLIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHHPRAFMEFGOLZ-QVUWEPBXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
7.23
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.6 | 4.6 | 24900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.1 | 4.1 | 78700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 24900.0 | nM | 4.6 | Inhibition of HIV1 reverse transcriptase | 7515410 |
| Unchecked | IC50 | = | 78700.0 | nM | 4.1 | Inhibition of HIV2 reverse transcriptase | 7515410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22578462 | 10.1016/j.bmcl.2012.04.081 | Unchecked | 3 |
| 26508549 | 10.1016/j.bmcl.2015.10.034 | Isocitrate dehydrogenase [NADP] cytoplasmic | 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 |
| 31499361 | 10.1016/j.ejmech.2019.111657 | DNA ligase 1 | 1 |
Data from ChEMBL 36 via Core Engine