Compound Detail
CHEMBL4127432
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4127432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYBJZZAKAVVXDR-UHFFFAOYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
214.2
MW (Da)
1.70
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.45 | 4.45 | 35800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.3 | 4.3 | 49500.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.25 | 4.25 | 55600.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.21 | 4.21 | 62300.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 4.16 | 4.16 | 69300.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.12 | 4.12 | 76500.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.07 | 4.07 | 85200.0 | 1 |
| LN-229 CHEMBL4296459 | IC50 | 4.03 | 4.03 | 93700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 35800.0 | nM | 4.45 | Antiproliferative activity against human A2780 cells by MTT assay | 29853331 |
| MCF7 | IC50 | = | 49500.0 | nM | 4.3 | Antiproliferative activity against human MCF7 cells by MTT assay | 29853331 |
| LoVo | IC50 | = | 55600.0 | nM | 4.25 | Antiproliferative activity against human LoVo cells by MTT assay | 29853331 |
| HCT-116 | IC50 | = | 57000.0 | nM | 4.24 | Antiproliferative activity against human HCT116 cells by MTT assay | 29853331 |
| MDA-MB-231 | IC50 | = | 62300.0 | nM | 4.21 | Antiproliferative activity against human MDA-MB-231 cells by MTT assay | 29853331 |
| HCT-15 | IC50 | = | 69300.0 | nM | 4.16 | Antiproliferative activity against human HCT15 cells by MTT assay | 29853331 |
| DU-145 | IC50 | = | 76500.0 | nM | 4.12 | Antiproliferative activity against human DU145 cells by MTT assay | 29853331 |
| HT-29 | IC50 | = | 85200.0 | nM | 4.07 | Antiproliferative activity against human HT-29 cells by MTT assay | 29853331 |
| LN-229 | IC50 | = | 93700.0 | nM | 4.03 | Antiproliferative activity against human LN229 cells by MTT assay | 29853331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
| 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