Compound Detail
CHEMBL519243
HOLACANTHONE Enter ChEMBL ID:
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CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
Basic Information
| ChEMBL ID | CHEMBL519243 |
| Name | HOLACANTHONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFHVBIQKCNMHKC-ISEFROCLSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
-0.29
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
EC50 1 meas. best 6.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | EC50 | = | 200.0 | nM | 6.7 | Induction of cell differentiation in human HL60 cells assessed as superoxide ani... | 11754601 |
| HL-60 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human HL60 cells assessed as inhibition of [3... | 11754601 |
| HL-60 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... | 11754601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0926-6690(99)00003-5 | Reticulitermes flavipes | 5 |
| 6619884 | 10.1021/np50027a011 | P388 | 5 |
| 11754601 | 10.1021/np010212p | HL-60 | 4 |
| 8984156 | 10.1021/np960013j | Plasmodium falciparum | 2 |
| 8984156 | 10.1021/np960013j | SK-OV-3 | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 19199792 | 10.1021/np800732n | Transcription factor Jun | 1 |
| 19199792 | 10.1021/np800732n | Unchecked | 1 |
| 19199792 | 10.1021/np800732n | HeLa | 1 |
| 19199792 | 10.1021/np800732n | NON-PROTEIN TARGET | 1 |
| 18834112 | 10.1021/jm800656v | Amine oxidase [flavin-containing] B | 1 |
| 18834112 | 10.1021/jm800656v | Amine oxidase [flavin-containing] A | 1 |
| 7130986 | 10.1021/np50022a010 | KB | 1 |
| 8984156 | 10.1021/np960013j | Vero | 1 |
| 3110376 | 10.1021/np50049a003 | Bacillus subtilis | 1 |
| 8984156 | 10.1021/np960013j | BT-549 | 1 |
| 8984156 | 10.1021/np960013j | KB | 1 |
| 8984156 | 10.1021/np960013j | K562 | 1 |
| 6619884 | 10.1021/np50027a011 | KB | 1 |
| 7264678 | 10.1021/np50015a007 | P388 | 1 |
Data from ChEMBL 36 via Core Engine