Compound Detail
CHEMBL476498
ANNONACIN Enter ChEMBL ID:
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CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=CC(C)OC2=O)O1
Basic Information
| ChEMBL ID | CHEMBL476498 |
| Name | ANNONACIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNODZYPOIPVPRF-YHLSWKNRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
596.9
MW (Da)
7.06
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| L1210 CHEMBL386 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | IC50 | = | 13.0 | nM | 7.89 | Inhibition of hypoxia-induced HIF1 activation in human T47D cells in presence of... | 20423107 |
| L1210 | IC50 | = | 42.0 | nM | 7.38 | In vitro inhibitory activity was tested against L1210 leukemia cells | 10890167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10869199 | 10.1021/np990328+ | Salmonella typhimurium | 45 |
| 20423107 | 10.1021/np100228d | T47D | 16 |
| 20423107 | 10.1021/np100228d | MDA-MB-231 | 6 |
| 20423107 | 10.1021/np100228d | DU-145 | 6 |
| 20423107 | 10.1021/np100228d | PC-3 | 6 |
| 20423107 | 10.1021/np100228d | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 5 |
| 2199608 | 10.1021/np50068a001 | Plasmodium falciparum | 4 |
| 2199608 | 10.1021/np50068a001 | NON-PROTEIN TARGET | 4 |
| 10869199 | 10.1021/np990328+ | Spodoptera littoralis | 3 |
| 20423107 | 10.1021/np100228d | HUVEC | 3 |
| 10869199 | 10.1021/np990328+ | Leptinotarsa decemlineata | 3 |
| 9207950 | 10.1021/jm9700169 | ADMET | 2 |
| 2199608 | 10.1021/np50068a001 | Unchecked | 2 |
| 2199608 | 10.1021/np50068a001 | Calliphora vicina | 2 |
| 12852747 | 10.1021/jm020548b | KB | 2 |
| 2189947 | 10.1021/np50067a003 | NON-PROTEIN TARGET | 1 |
| 10890167 | 10.1016/s0960-894x(00)00236-5 | L1210 | 1 |
| 12852747 | 10.1021/jm020548b | 1A9/ptx-10 | 1 |
| 12852747 | 10.1021/jm020548b | HOS | 1 |
| 12852747 | 10.1021/jm020548b | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine