Compound Detail
CHEMBL1808693
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Basic Information
| ChEMBL ID | CHEMBL1808693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQIIECCQLAXVNP-MFOYZWKCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
3.56
ALogP
7
HBA
1
HBD
93.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Fatty acid synthase CHEMBL1795136 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 1500.0 | nM | 5.82 | Growth inhibition of human SW480 cells overexpressing FAS gene after 72 hrs by M... | 21752639 |
| MDA-MB-468 | IC50 | = | 8300.0 | nM | 5.08 | Growth inhibition of human MDA-MB-468 cells overexpressing FAS gene after 72 hrs... | 21752639 |
| Fatty acid synthase | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of chicken FAS by spectrophotometric analysis | 21752639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21752639 | 10.1016/j.bmcl.2011.06.075 | Fatty acid synthase | 1 |
| 21752639 | 10.1016/j.bmcl.2011.06.075 | SW480 | 1 |
| 21752639 | 10.1016/j.bmcl.2011.06.075 | MDA-MB-468 | 1 |
| 21752639 | 10.1016/j.bmcl.2011.06.075 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine