Compound Detail
CHEMBL3326883
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CCCNC(=O)C[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
Basic Information
| ChEMBL ID | CHEMBL3326883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRZAEQPIKLMPQK-ARYAKTNUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
3.92
ALogP
7
HBA
2
HBD
115.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| BT-474 CHEMBL614529 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 1.7 | nM | 8.77 | Cytotoxicity against human MDA-MB-468 cells after 4 days by MTS/cell proliferati... | 25098528 |
| NCI-H1975 | IC50 | = | 2.4 | nM | 8.62 | Cytotoxicity against human NCI-H1975 cells after 4 days by MTS/cell proliferatio... | 25098528 |
| BT-474 | IC50 | = | 2.5 | nM | 8.6 | Cytotoxicity against human BT474 cells after 4 days by MTS/cell proliferation as... | 25098528 |
| NCI-N87 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human NCI-N87 cells after 4 days by MTS/cell proliferation ... | 25098528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25098528 | 10.1021/np500342m | MDA-MB-468 | 1 |
| 25098528 | 10.1021/np500342m | NCI-H1975 | 1 |
| 25098528 | 10.1021/np500342m | BT-474 | 1 |
| 25098528 | 10.1021/np500342m | No relevant target | 1 |
| 25098528 | 10.1021/np500342m | NCI-N87 | 1 |
| 25098528 | 10.1021/np500342m | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine