Compound Detail
CHEMBL472016
CHAPARRINONE Enter ChEMBL ID:
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CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)C[C@H]5[C@@H](C)[C@H]4O
Basic Information
| ChEMBL ID | CHEMBL472016 |
| Name | CHAPARRINONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLYMLZRDCSQUQF-RZUZYEBMSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
0.17
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
EC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.92 | 5.61 | 1200.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| HL-60 CHEMBL383 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human HL60 cells assessed as inhibition of [3... | 11754601 |
| HepG2 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human HepG2 cells measured after 48 hrs by MTT assay | 23290052 |
| NON-PROTEIN TARGET | IC50 | = | 2170.0 | nM | 5.66 | Cytotoxicity against human Hep3B cells measured after 48 hrs by MTT assay | 23290052 |
| HL-60 | EC50 | = | 2400.0 | nM | 5.62 | Induction of cell differentiation in human HL60 cells assessed as superoxide ani... | 11754601 |
| HL-60 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... | 11754601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754601 | 10.1021/np010212p | HL-60 | 4 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 23290052 | 10.1016/j.bmcl.2012.11.116 | HepG2 | 2 |
| 8984156 | 10.1021/np960013j | Plasmodium falciparum | 2 |
| 8984156 | 10.1021/np960013j | BT-549 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 23290052 | 10.1016/j.bmcl.2012.11.116 | NON-PROTEIN TARGET | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 8984156 | 10.1021/np960013j | Vero | 1 |
| 8984156 | 10.1021/np960013j | SK-OV-3 | 1 |
| 3110376 | 10.1021/np50049a003 | Bacillus subtilis | 1 |
| 8984156 | 10.1021/np960013j | KB | 1 |
| 8984156 | 10.1021/np960013j | K562 | 1 |
| 6875576 | 10.1021/np50026a015 | KB | 1 |
| 9644063 | 10.1021/np980023f | P388 | 1 |
| 11754601 | 10.1021/np010212p | ADMET | 1 |
| 11754601 | 10.1021/np010212p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine