Compound Detail
CHEMBL187044
GENTIAKOCHIANIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL187044 |
| Name | GENTIAKOCHIANIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDBVOZGRVBXANN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
274.2
MW (Da)
2.07
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 4.56 | 4.56 | 27300.0 | 1 |
| Maltase-glucoamylase CHEMBL2074 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
| C6 CHEMBL614657 | IC50 | 4.5 | 4.5 | 31400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 8500.0 | nM | 5.07 | Concentration required to inhibit monoamine oxidase activity by 50% | 15482934 |
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of bovine brain tubulin by microtubule depolymerization assay | 18406151 |
| U-251 | IC50 | = | 27300.0 | nM | 4.56 | Antiproliferative activity against human U251 cells assessed as cell number afte... | 18406151 |
| Maltase-glucoamylase | IC50 | = | 30600.0 | nM | 4.51 | Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincu... | 30282319 |
| C6 | IC50 | = | 31400.0 | nM | 4.5 | Antiproliferative activity against rat C6 cells assessed as cell number after 48... | 18406151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18406151 | 10.1016/j.bmc.2008.03.069 | C6 | 14 |
| 18406151 | 10.1016/j.bmc.2008.03.069 | U-251 | 5 |
| 18406151 | 10.1016/j.bmc.2008.03.069 | ADMET | 5 |
| 15482934 | 10.1016/j.bmcl.2004.08.066 | Amine oxidase [flavin-containing] A | 1 |
| 18406151 | 10.1016/j.bmc.2008.03.069 | Unchecked | 1 |
| 29335210 | 10.1016/j.ejmech.2018.01.003 | Amine oxidase [flavin-containing] A | 1 |
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Maltase-glucoamylase | 1 |
Data from ChEMBL 36 via Core Engine