Compound Detail
CHEMBL62800
ISODESAACETYLUVARICIN Enter ChEMBL ID:
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CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL62800 |
| Name | ISODESAACETYLUVARICIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URLVCROWVOSNPT-XOTOMLERSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
606.9
MW (Da)
8.89
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 9.12 | 9.085 | 0.8 | 2 |
| NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 CHEMBL2503 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.75 | nM | 9.12 | Inhibitory concentration needed to halve the control NADH oxidase activity in bo... | 14741288 |
| NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 | IC50 | = | 0.9 | nM | 9.05 | Inhibitory activity against bovine heart mitochondrial NADH ubiquinone oxidoredu... | 12127510 |
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.9 | nM | 9.05 | Inhibition of complex I activity was determined by NADH oxidase assay using bovi... | 12824040 |
| HCT-116 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38237151 |
| MDA-MB-435 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human MDAMB-435 cells assessed as reduction in cell viabili... | 38237151 |
| CWR22R | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability m... | 38237151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22449077 | 10.1021/np200719r | A-431 | 7 |
| 22449077 | 10.1021/np200719r | Unchecked | 2 |
| 21910504 | 10.1021/jf203017f | Bursaphelenchus xylophilus | 2 |
| 14741288 | 10.1016/j.bmcl.2003.11.021 | Mitochondrial complex I; NADH oxidoreductase | 1 |
| 12127510 | 10.1016/s0960-894x(02)00374-8 | NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 | 1 |
| 12824040 | 10.1016/s0960-894x(03)00439-6 | Mitochondrial complex I; NADH oxidoreductase | 1 |
| 22449077 | 10.1021/np200719r | RAW264.7 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | OVCAR-3 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | MDA-MB-435 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | HCT-116 | 1 |
| 38237151 | 10.1021/acs.jnatprod.3c00838 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine