Compound Detail
CHEMBL553204
ICARIIN 🧪 Phase III
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🧪 Phase III
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL553204 |
| Name | ICARIIN |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | TZJALUIVHRYQQB-XLRXWWTNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
2
Known Names
Molecular Properties
676.7
MW (Da)
0.07
ALogP
15
HBA
8
HBD
238.2
PSA (Ų)
0.14
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 2 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 4.58 | 4.58 | 26440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of human recombinant PDE5A1 expressed in COS7 cells | 18778098 |
| Lysine-specific histone demethylase 1A | IC50 | = | 26440.0 | nM | 4.58 | Inhibition of LSD1 (unknown origin) by fluorescence assay | 30552007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19523827 | 10.1016/j.bmcl.2009.05.103 | Unchecked | 6 |
| 22578462 | 10.1016/j.bmcl.2012.04.081 | Unchecked | 3 |
| 31091478 | 10.1016/j.ejmech.2019.05.005 | TM3 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 26508549 | 10.1016/j.bmcl.2015.10.034 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30552007 | 10.1016/j.bmc.2018.12.013 | Lysine-specific histone demethylase 1A | 1 |
| 18778098 | 10.1021/np800049y | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 19523827 | 10.1016/j.bmcl.2009.05.103 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513141 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513141 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513141 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513141 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513141 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine