Compound Detail
CHEMBL172337
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Basic Information
| ChEMBL ID | CHEMBL172337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OANFPOKXGACZOV-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
2.12
ALogP
7
HBA
1
HBD
75.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.89 | 5.4167 | 1300.0 | 3 |
| MOLT-4 CHEMBL614177 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.31 | 5.31 | 4850.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.15 | 5.15 | 7080.0 | 1 |
| HOP-92 CHEMBL613889 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1300.0 | nM | 5.89 | Relative resistance factor in A2780 cisplatin-resistant line | - |
| MOLT-4 | IC50 | = | 3300.0 | nM | 5.48 | Compound was evaluated for cytotoxicity against MOLT-4 cell lines. | - |
| SW-620 | IC50 | = | 4850.0 | nM | 5.31 | Compound was evaluated for cytotoxicity against SW-620 cell lines. | - |
| A2780 | IC50 | = | 5800.0 | nM | 5.24 | Compound was evaluated for cytotoxicity against A2780 cell lines. | - |
| MCF7 | IC50 | = | 7080.0 | nM | 5.15 | Compound was evaluated for cytotoxicity against MCF-7 cell lines. | - |
| A2780 | IC50 | = | 7600.0 | nM | 5.12 | Compound was evaluated for cytotoxicity against A2780 cis cell lines. | - |
| HOP-92 | IC50 | = | 12800.0 | nM | 4.89 | Compound was evaluated for cytotoxicity against HOP-92 cell lines. | - |
| SK-OV-3 | IC50 | = | 23000.0 | nM | 4.64 | Compound was evaluated for cytotoxicity against SCOV-3 cell lines. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00130-8 | A2780 | 3 |
| - | 10.1016/0960-894X(96)00130-8 | ADMET | 2 |
| - | 10.1016/0960-894X(96)00130-8 | MOLT-4 | 1 |
| - | 10.1016/0960-894X(96)00130-8 | WEHI | 1 |
| - | 10.1016/0960-894X(96)00130-8 | HOP-92 | 1 |
| - | 10.1016/0960-894X(96)00130-8 | SK-OV-3 | 1 |
| - | 10.1016/0960-894X(96)00130-8 | MCF7 | 1 |
| - | 10.1016/0960-894X(96)00130-8 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine