Compound Detail
CHEMBL4177309
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CCOC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4177309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYRNWGVSBIQLTE-OSBHJLLMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
669.9
MW (Da)
7.72
ALogP
7
HBA
1
HBD
108.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| KB CHEMBL398 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 29131631 |
| KB | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B assay | 29131631 |
| MDA-MB-231 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 29131631 |
| Unchecked | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human KBVIN cells after 72 hrs by sulforhodamine B assay | 29131631 |
| MCF7 | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay | 29131631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29131631 | 10.1021/acs.jnatprod.7b00578 | A549 | 15 |
| 29131631 | 10.1021/acs.jnatprod.7b00578 | MDA-MB-231 | 2 |
| 29131631 | 10.1021/acs.jnatprod.7b00578 | KB | 2 |
| 29131631 | 10.1021/acs.jnatprod.7b00578 | Unchecked | 2 |
| 29131631 | 10.1021/acs.jnatprod.7b00578 | MCF7 | 2 |
| 29131631 | 10.1021/acs.jnatprod.7b00578 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine