Compound Detail
CHEMBL455667
KURARINOL Enter ChEMBL ID:
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C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
Basic Information
| ChEMBL ID | CHEMBL455667 |
| Name | KURARINOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMUPAAIHKAIUSU-QRQCRPRQSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
4.80
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.53
Ki 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.53 | 5.15 | 2950.0 | 2 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL4567 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 5.18 | 5.18 | 6590.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.71 | 4.71 | 19700.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2950.0 | nM | 5.53 | Inhibition of Phosphodiesterase 3 from rat diaphragm | 12161123 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of Phosphodiesterase 5 from rat diaphragm | 12161123 |
| Phosphodiesterase 4 | IC50 | = | 6590.0 | nM | 5.18 | Inhibition of Phosphodiesterase 4 from rat liver | 12161123 |
| Unchecked | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Clostridium perfringens neuraminidase | 18938076 |
| Unchecked | Ki | = | 19700.0 | nM | 4.71 | Inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot | 18938076 |
| Beta-secretase 1 | IC50 | = | 39200.0 | nM | 4.41 | Inhibition of human BACE1 | 18565755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161123 | 10.1016/s0960-894x(02)00401-8 | Unchecked | 3 |
| 18565755 | 10.1016/j.bmc.2008.05.080 | Beta-secretase 1 | 2 |
| 18938076 | 10.1016/j.bmcl.2008.10.033 | Unchecked | 2 |
| 12161123 | 10.1016/s0960-894x(02)00401-8 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12161123 | 10.1016/s0960-894x(02)00401-8 | Phosphodiesterase 4 | 1 |
| 9868163 | 10.1021/np980103j | Human alphaherpesvirus 1 | 1 |
| 9868163 | 10.1021/np980103j | Human alphaherpesvirus 2 | 1 |
| 26280844 | 10.1021/acs.jmedchem.5b00779 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine