Compound Detail
CHEMBL504937
PROCYANIDIN B1 Enter ChEMBL ID:
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Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
Basic Information
| ChEMBL ID | CHEMBL504937 |
| Name | PROCYANIDIN B1 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFZJEEAOWLFHDH-UKWJTHFESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
578.5
MW (Da)
3.00
ALogP
12
HBA
10
HBD
220.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-synuclein CHEMBL6152 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 4.5 | 4.32 | 31300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-synuclein | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of human alpha-synuclein filament formation expressed in Escherichia ... | 30743095 |
| Molecular identity unknown | IC50 | = | 31300.0 | nM | 4.5 | Modulation of classical complement pathway system assessed as hemoglobin release... | 10425115 |
| Molecular identity unknown | IC50 | = | 72000.0 | nM | 4.14 | Modulation of alternative complement pathway system assessed as hemoglobin relea... | 10425115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24749980 | 10.1021/np400781y | Escherichia coli | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 10425115 | 10.1021/np980481o | Molecular identity unknown | 2 |
| 10425115 | 10.1021/np980481o | Escherichia coli | 2 |
| 10425115 | 10.1021/np980481o | Pseudomonas aeruginosa | 2 |
| 10425115 | 10.1021/np980481o | Salmonella paratyphi | 2 |
| 10425115 | 10.1021/np980481o | Enterobacter cloacae | 2 |
| 10425115 | 10.1021/np980481o | Mycolicibacterium fortuitum | 2 |
| 10425115 | 10.1021/np980481o | Staphylococcus aureus | 2 |
| 10425115 | 10.1021/np980481o | Candida albicans | 2 |
| 19944611 | 10.1016/j.bmc.2009.11.015 | No relevant target | 2 |
| 24245939 | 10.1021/np400518k | HT-22 | 2 |
| 10425115 | 10.1021/np980481o | NON-PROTEIN TARGET | 1 |
| 30743095 | 10.1016/j.ejmech.2019.01.045 | Alpha-synuclein | 1 |
| 31433178 | 10.1021/acs.jnatprod.8b00953 | Dentine | 1 |
| 31433178 | 10.1021/acs.jnatprod.8b00953 | ADMET | 1 |
| 31195169 | 10.1016/j.ejmech.2019.05.078 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 19944611 | 10.1016/j.bmc.2009.11.015 | NON-PROTEIN TARGET | 1 |
| 10425115 | 10.1021/np980481o | MT4 | 1 |
Data from ChEMBL 36 via Core Engine