Compound Detail
CHEMBL4067199
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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4067199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEOITPILCOILGM-ZBLVOLINSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
751.0
MW (Da)
3.52
ALogP
11
HBA
7
HBD
195.6
PSA (Ų)
0.15
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 4.92 | 4.92 | 12160.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.84 | 4.84 | 14560.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.75 | 4.75 | 17803.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.73 | 4.73 | 18560.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.71 | 4.71 | 19603.0 | 1 |
| KB CHEMBL398 | IC50 | 4.68 | 4.68 | 20697.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.65 | 4.65 | 22219.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 12160.0 | nM | 4.92 | Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... | 28237662 |
| BGC-823 | IC50 | = | 14560.0 | nM | 4.84 | Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... | 28237662 |
| MDA-MB-231 | IC50 | = | 17803.0 | nM | 4.75 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 28237662 |
| A549 | IC50 | = | 18560.0 | nM | 4.73 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 28237662 |
| Unchecked | IC50 | = | 19603.0 | nM | 4.71 | Cytotoxicity against human KBVIN cells assessed as reduction in cell viability a... | 28237662 |
| KB | IC50 | = | 20697.0 | nM | 4.68 | Cytotoxicity against human KB cells assessed as reduction in cell viability afte... | 28237662 |
| MCF7 | IC50 | = | 22219.0 | nM | 4.65 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28237662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28237662 | 10.1016/j.ejmech.2017.02.025 | A549 | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | SMMC-7721 | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | BGC-823 | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | Erythrocyte | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | MDA-MB-231 | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | KB | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | Unchecked | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine