Compound Detail
CHEMBL4447694
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CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL4447694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVEPTFOBWXDHAK-ZXXPJKRZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
719.9
MW (Da)
4.29
ALogP
11
HBA
4
HBD
184.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BGC-823 | IC50 | = | 990.0 | nM | 6.0 | Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... | 26933756 |
| SMMC-7721 | IC50 | = | 1050.0 | nM | 5.98 | Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... | 26933756 |
| Caco-2 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human Caco2 cells assessed as reduction in cell viability b... | 26933756 |
| NCI-H460 | IC50 | = | 2340.0 | nM | 5.63 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 26933756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26933756 | 10.1021/acs.jnatprod.5b00827 | BGC-823 | 1 |
| 26933756 | 10.1021/acs.jnatprod.5b00827 | Caco-2 | 1 |
| 26933756 | 10.1021/acs.jnatprod.5b00827 | NCI-H460 | 1 |
| 26933756 | 10.1021/acs.jnatprod.5b00827 | SMMC-7721 | 1 |
| 26933756 | 10.1021/acs.jnatprod.5b00827 | Candida albicans | 1 |
| 26933756 | 10.1021/acs.jnatprod.5b00827 | Candida parapsilosis | 1 |
| 26933756 | 10.1021/acs.jnatprod.5b00827 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine