Compound Detail
CHEMBL108505
DIHYDROBETULINIC ACID Enter ChEMBL ID:
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CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
Basic Information
| ChEMBL ID | CHEMBL108505 |
| Name | DIHYDROBETULINIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZXJOHSZQAEJFE-UOTMTCHLSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
458.7
MW (Da)
7.17
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.05
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| H9 CHEMBL614806 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.66 | 5.66 | 2170.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.9 | 4.895 | 12600.0 | 2 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 900.0 | nM | 6.05 | Toxic concentration on HIV-1 mock infected H9 lymphocyte cells | 8676334 |
| Human immunodeficiency virus 1 | EC50 | = | 900.0 | nM | 6.05 | Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of v... | 8176401 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 2170.0 | nM | 5.66 | Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporte... | 19911773 |
| CCRF-CEM | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human CEM cells after 72 hrs by MTT assay | 17371067 |
| H9 | IC50 | = | 12600.0 | nM | 4.9 | Inhibitory activity against HIV-1 replication in mock infected H9 cells | 8676334 |
| H9 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human H9 cells after 3 days | 8176401 |
| Protein kinase C delta type | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of PKC delta | 8176401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | SK-MEL-2 | 2 |
| 8676334 | 10.1021/jm950922q | H9 | 2 |
| 15149668 | 10.1016/j.bmcl.2004.04.010 | ECV-304 | 1 |
| 19911773 | 10.1021/jm900872z | Bile acid receptor | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | A549 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | PA-1 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | DU-145 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | U-937 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | BRISTOL8 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | CCRF-CEM | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | Jurkat | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | MOLT-4 | 1 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | PC-3 | 1 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | UACC-257 | 1 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | M14 | 1 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | HCT-116 | 1 |
| 9873420 | 10.1016/s0960-894x(98)00295-9 | KB | 1 |
| 9873420 | 10.1016/s0960-894x(98)00295-9 | SK-MEL-2 | 1 |
| 8676334 | 10.1021/jm950922q | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine