Compound Detail
CHEMBL142918
rolliniastatin-1 Enter ChEMBL ID:
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CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL142918 |
| Name | rolliniastatin-1 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBABCNBNDNGODA-WPZDJQSSSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
622.9
MW (Da)
7.86
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.13 | 7.325 | 0.7 | 2 |
| Bos taurus CHEMBL613489 | IC50 | 9.13 | 9.13 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.22 | nM | 9.66 | Cytotoxicity against human HCT116 cells | 18975929 |
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.6 | nM | 9.22 | Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine h... | 11266168 |
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.6 | nM | 9.22 | Inhibition of NADH oxidase activity. | 11123988 |
| Bos taurus | IC50 | = | 0.74 | nM | 9.13 | Inhibition of NADH-ubiquinone oxidoreductase using decylubiquinone (DB) acceptor | 11266168 |
| Unchecked | IC50 | = | 0.74 | nM | 9.13 | Inhibition of NADH decylubiquinone (DB) oxidoreductase activity. | 11123988 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of bovine heart mitochondrial complex1 activity | 18975929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18975929 | 10.1021/jm801028c | NON-PROTEIN TARGET | 5 |
| 18975929 | 10.1021/jm801028c | MC-38 | 4 |
| 18975929 | 10.1021/jm801028c | L1210 | 4 |
| 11266168 | 10.1016/s0960-894x(01)00036-1 | Bos taurus | 3 |
| 11123988 | 10.1021/jm000911j | Unchecked | 3 |
| 11123988 | 10.1021/jm000911j | Mitochondrial complex I; NADH oxidoreductase | 2 |
| 18975929 | 10.1021/jm801028c | HCT-116 | 2 |
| 11266168 | 10.1016/s0960-894x(01)00036-1 | Mitochondrial complex I; NADH oxidoreductase | 1 |
| 18975929 | 10.1021/jm801028c | Unchecked | 1 |
| 18975929 | 10.1021/jm801028c | CCRF-CEM | 1 |
| 22136523 | 10.1021/np200697j | SW480 | 1 |
Data from ChEMBL 36 via Core Engine