Compound Detail
CHEMBL3325463
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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@](O)(CCl)C[C@@H](CC(=O)O)O2)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL3325463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEWBYXGSZKUMLD-LYSKETOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
556.1
MW (Da)
3.68
ALogP
7
HBA
3
HBD
131.4
PSA (Ų)
0.15
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 8.87 | 8.87 | 1.4 | 1 |
| BT-474 CHEMBL614529 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 0.641 | nM | 9.19 | Cytotoxicity against human NCI-N87 cells after 4 days by MTS/cell proliferation ... | 25098528 |
| MDA-MB-468 | IC50 | = | 1.35 | nM | 8.87 | Cytotoxicity against human MDA-MB-468 cells after 4 days by MTS/cell proliferati... | 25098528 |
| BT-474 | IC50 | = | 1.85 | nM | 8.73 | Cytotoxicity against human BT474 cells after 4 days by MTS/cell proliferation as... | 25098528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25098528 | 10.1021/np500342m | NCI-N87 | 1 |
| 25098528 | 10.1021/np500342m | MDA-MB-468 | 1 |
| 25098528 | 10.1021/np500342m | BT-474 | 1 |
| 25098528 | 10.1021/np500342m | NCI-H1975 | 1 |
| 25098528 | 10.1021/np500342m | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine