Compound Detail
CHEMBL4127746
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Basic Information
| ChEMBL ID | CHEMBL4127746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPDJPPWWQTYBRP-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
2.85
ALogP
3
HBA
2
HBD
67.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
| LN-229 CHEMBL4296459 | IC50 | 4.26 | 4.26 | 54300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.22 | 4.22 | 59700.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 4.16 | 4.16 | 68600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.13 | 4.13 | 73600.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.12 | 4.12 | 76100.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.09 | 4.09 | 80600.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.01 | 4.01 | 98700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 13500.0 | nM | 4.87 | Antiproliferative activity against human A2780 cells by MTT assay | 29853331 |
| LN-229 | IC50 | = | 54300.0 | nM | 4.26 | Antiproliferative activity against human LN229 cells by MTT assay | 29853331 |
| PC-3 | IC50 | = | 59700.0 | nM | 4.22 | Antiproliferative activity against human PC3 cells by MTT assay | 29853331 |
| HCT-15 | IC50 | = | 68600.0 | nM | 4.16 | Antiproliferative activity against human HCT15 cells by MTT assay | 29853331 |
| MCF7 | IC50 | = | 73600.0 | nM | 4.13 | Antiproliferative activity against human MCF7 cells by MTT assay | 29853331 |
| HCT-116 | IC50 | = | 76100.0 | nM | 4.12 | Antiproliferative activity against human HCT116 cells by MTT assay | 29853331 |
| LoVo | IC50 | = | 80600.0 | nM | 4.09 | Antiproliferative activity against human LoVo cells by MTT assay | 29853331 |
| HT-29 | IC50 | = | 98700.0 | nM | 4.01 | Antiproliferative activity against human HT-29 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