Compound Detail
CHEMBL3326875
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CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL3326875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPCQVHMOLDTVHX-LYSKETOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.48
ALogP
7
HBA
2
HBD
123.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| BT-474 CHEMBL614529 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human NCI-N87 cells after 4 days by MTS/cell proliferation ... | 25098528 |
| MDA-MB-468 | IC50 | = | 3.4 | nM | 8.47 | Cytotoxicity against human MDA-MB-468 cells after 4 days by MTS/cell proliferati... | 25098528 |
| NCI-H1975 | IC50 | = | 3.6 | nM | 8.44 | Cytotoxicity against human NCI-H1975 cells after 4 days by MTS/cell proliferatio... | 25098528 |
| BT-474 | IC50 | = | 4.8 | nM | 8.32 | Cytotoxicity against human BT474 cells after 4 days by MTS/cell proliferation as... | 25098528 |
| NON-PROTEIN TARGET | IC50 | = | 9.1 | nM | 8.04 | Cytotoxicity against human MDA-MB-DYT2 cells after 4 days by MTS/cell proliferat... | 25098528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25098528 | 10.1021/np500342m | NCI-N87 | 1 |
| 25098528 | 10.1021/np500342m | No relevant target | 1 |
| 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 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine