Compound Detail
CHEMBL4126709
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Basic Information
| ChEMBL ID | CHEMBL4126709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAPWXFJDVCRSKW-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
218.7
MW (Da)
2.35
ALogP
3
HBA
2
HBD
67.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 4.44 | 4.44 | 36600.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.37 | 4.37 | 42300.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 4.35 | 4.35 | 44800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.25 | 4.25 | 56600.0 | 1 |
| LN-229 CHEMBL4296459 | IC50 | 4.23 | 4.23 | 58600.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.22 | 4.22 | 59900.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.11 | 4.11 | 77500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.05 | 4.05 | 89900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 36600.0 | nM | 4.44 | Antiproliferative activity against human HEK293 cells by MTT assay | 29853331 |
| HT-29 | IC50 | = | 42300.0 | nM | 4.37 | Antiproliferative activity against human HT-29 cells by MTT assay | 29853331 |
| HCT-15 | IC50 | = | 44800.0 | nM | 4.35 | Antiproliferative activity against human HCT15 cells by MTT assay | 29853331 |
| HCT-116 | IC50 | = | 56600.0 | nM | 4.25 | Antiproliferative activity against human HCT116 cells by MTT assay | 29853331 |
| LN-229 | IC50 | = | 58600.0 | nM | 4.23 | Antiproliferative activity against human LN229 cells by MTT assay | 29853331 |
| A2780 | IC50 | = | 59900.0 | nM | 4.22 | Antiproliferative activity against human A2780 cells by MTT assay | 29853331 |
| LoVo | IC50 | = | 77500.0 | nM | 4.11 | Antiproliferative activity against human LoVo cells by MTT assay | 29853331 |
| MDA-MB-231 | IC50 | = | 89900.0 | nM | 4.05 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 29853331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29853331 | 10.1016/j.bmcl.2018.05.045 | MDA-MB-231 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | MCF7 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | DU-145 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | PC-3 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | LN-229 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | A2780 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | HCT-116 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | HCT-15 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | HT-29 | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | LoVo | 1 |
| 29853331 | 10.1016/j.bmcl.2018.05.045 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine