Compound Detail
CHEMBL212242
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Basic Information
| ChEMBL ID | CHEMBL212242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPGSAESYFKTPBM-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
4.04
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| B16 CHEMBL381 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
| SiHa CHEMBL612542 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 4.48 | 4.48 | 33400.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.38 | 4.38 | 41400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against HUVEC cell line | 16793260 |
| B16 | IC50 | = | 8900.0 | nM | 5.05 | Antiproliferative activity against mouse B16 cell line | 16793260 |
| HeLa | IC50 | = | 11600.0 | nM | 4.94 | Antiproliferative activity against human HeLa cell line | 16793260 |
| SiHa | IC50 | = | 14600.0 | nM | 4.84 | Antiproliferative activity against human SiHa cell line | 16793260 |
| U-87 MG | IC50 | = | 33400.0 | nM | 4.48 | Antiproliferative activity against human U87 MG cell line | 16793260 |
| DLD-1 | IC50 | = | 35200.0 | nM | 4.45 | Antiproliferative activity against human DLD1 cell line | 16793260 |
| NIH3T3 | IC50 | = | 41400.0 | nM | 4.38 | Antiproliferative activity against mouse NIH3T3 cell line | 16793260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16793260 | 10.1016/j.bmcl.2006.06.007 | U-87 MG | 1 |
| 16793260 | 10.1016/j.bmcl.2006.06.007 | B16 | 1 |
| 16793260 | 10.1016/j.bmcl.2006.06.007 | HeLa | 1 |
| 16793260 | 10.1016/j.bmcl.2006.06.007 | DLD-1 | 1 |
| 16793260 | 10.1016/j.bmcl.2006.06.007 | SiHa | 1 |
| 16793260 | 10.1016/j.bmcl.2006.06.007 | NIH3T3 | 1 |
| 16793260 | 10.1016/j.bmcl.2006.06.007 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine