Compound Detail
CHEMBL211817
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Basic Information
| ChEMBL ID | CHEMBL211817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVMKQDRJSMPYJV-UMPTUXTHSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
335.5
MW (Da)
3.66
ALogP
4
HBA
0
HBD
29.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 4.64 | 4.64 | 23100.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.46 | 4.46 | 34700.0 | 1 |
| KB CHEMBL398 | IC50 | 4.37 | 4.37 | 43100.0 | 1 |
| PA-1 CHEMBL614949 | IC50 | 4.32 | 4.32 | 47800.0 | 1 |
| HBL-100 CHEMBL614811 | IC50 | 4.2 | 4.2 | 63300.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.17 | 4.17 | 67400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.14 | 4.14 | 73100.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.07 | 4.07 | 84400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 23100.0 | nM | 4.64 | Cytotoxicity against human SW620 cell line | 16766184 |
| MIA PaCa-2 | IC50 | = | 22900.0 | nM | 4.64 | Cytotoxicity against human MiaPaca2 cell line | 16766184 |
| NIH3T3 | IC50 | = | 34700.0 | nM | 4.46 | Cytotoxicity against mouse NIH3T3 cell line | 16766184 |
| KB | IC50 | = | 43100.0 | nM | 4.37 | Cytotoxicity against human KB cell line | 16766184 |
| PA-1 | IC50 | = | 47800.0 | nM | 4.32 | Cytotoxicity against human PA1 cell line | 16766184 |
| HBL-100 | IC50 | = | 63300.0 | nM | 4.2 | Cytotoxicity against human HBL100 cell line | 16766184 |
| DU-145 | IC50 | = | 67400.0 | nM | 4.17 | Cytotoxicity against human DU145 cell line | 16766184 |
| A549 | IC50 | = | 73100.0 | nM | 4.14 | Cytotoxicity against human A549 cell line | 16766184 |
| K562 | IC50 | = | 84400.0 | nM | 4.07 | Cytotoxicity against human K562 cell line | 16766184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16766184 | 10.1016/j.bmcl.2006.05.083 | NIH3T3 | 4 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | DU-145 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | PA-1 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | K562 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | MIA PaCa-2 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | HBL-100 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | SW-620 | 1 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | KB | 1 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | A549 | 1 |
Data from ChEMBL 36 via Core Engine