Compound Detail
CHEMBL168696
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Basic Information
| ChEMBL ID | CHEMBL168696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTJHXKWNUDUKPY-RTWAWAEBSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
343.6
MW (Da)
5.32
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UMSCC22B CHEMBL612798 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 4.98 | 4.98 | 10550.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 4.88 | 4.88 | 13280.0 | 1 |
| Colon 26 CHEMBL614466 | IC50 | 4.67 | 4.67 | 21540.0 | 1 |
| H322 CHEMBL614573 | IC50 | 4.61 | 4.61 | 24350.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.48 | 4.48 | 32790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UMSCC22B | IC50 | = | 3500.0 | nM | 5.46 | In vitro inhibitory activity against human and neck squamous cell carcinoma UMSC... | 10206543 |
| Lewis lung carcinoma cell line | IC50 | = | 10550.0 | nM | 4.98 | In vitro inhibitory activity against LL murine NSCLC cell line; | 10206543 |
| WiDr | IC50 | = | 13280.0 | nM | 4.88 | In vitro inhibitory activity against human colon carcinoma WiDr cell line; | 10206543 |
| Colon 26 | IC50 | = | 21540.0 | nM | 4.67 | In vitro inhibitory activity against murine colon carcinoma C26-10 cell line | 10206543 |
| H322 | IC50 | = | 24350.0 | nM | 4.61 | In vitro inhibitory activity against H322 human NSCLC cell line | 10206543 |
| A2780 | IC50 | = | 32790.0 | nM | 4.48 | In vitro inhibitory activity against human ovarian cancer A2780 cell line | 10206543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206543 | 10.1016/s0960-894x(99)00084-0 | A2780 | 1 |
| 10206543 | 10.1016/s0960-894x(99)00084-0 | H322 | 1 |
| 10206543 | 10.1016/s0960-894x(99)00084-0 | Lewis lung carcinoma cell line | 1 |
| 10206543 | 10.1016/s0960-894x(99)00084-0 | WiDr | 1 |
| 10206543 | 10.1016/s0960-894x(99)00084-0 | Colon 26 | 1 |
| 10206543 | 10.1016/s0960-894x(99)00084-0 | UMSCC22B | 1 |
| 10206543 | 10.1016/s0960-894x(99)00084-0 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine