Compound Detail
CHEMBL551801
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Basic Information
| ChEMBL ID | CHEMBL551801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPMWLAJJXGJDBH-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
349.2
MW (Da)
3.29
ALogP
4
HBA
1
HBD
83.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.94 | 5.685 | 1160.0 | 2 |
| Daoy CHEMBL612519 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.02 | 5.02 | 9530.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.02 | 5.02 | 9460.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 4.88 | 4.88 | 13040.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.81 | 4.81 | 15560.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 1160.0 | nM | 5.94 | Cytotoxicity against human MDA-MB-468 cells expressing estrogen receptor after 5... | 19121874 |
| MDA-MB-468 | IC50 | = | 3750.0 | nM | 5.43 | Cytotoxicity against human MDA-MB-468 cells transfected with NAD(P)H: quinone ox... | 19121874 |
| Daoy | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human DaOY cells after 5 days by MTT assay | 19121874 |
| NCI-H460 | IC50 | = | 9530.0 | nM | 5.02 | Cytotoxicity against human H460 cells after 5 days by MTT assay | 19121874 |
| A-375 | IC50 | = | 9460.0 | nM | 5.02 | Cytotoxicity against human A375 cells after 5 days by MTT assay | 19121874 |
| WiDr | IC50 | = | 13040.0 | nM | 4.88 | Cytotoxicity against human WiDr cells after 5 days by MTT assay | 19121874 |
| NON-PROTEIN TARGET | IC50 | = | 15560.0 | nM | 4.81 | Cytotoxicity against human OVCA3 cells after 5 days by MTT assay | 19121874 |
| MCF7 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human MCF7 cells expressing estrogen and progesterone recep... | 19121874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19121874 | 10.1016/j.ejmech.2008.11.014 | No relevant target | 2 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | MDA-MB-468 | 2 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | WiDr | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | Daoy | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | MCF7 | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | NCI-H460 | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | NON-PROTEIN TARGET | 1 |
| 19121874 | 10.1016/j.ejmech.2008.11.014 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine