Compound Detail
CHEMBL4439712
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Basic Information
| ChEMBL ID | CHEMBL4439712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNTOKFWKBSQBMF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
2.39
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 26000.0 | nM | 4.58 | Anticlonogenic activity against human MDA-MB-468 cells harboring luciferase repo... | 30655216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655216 | 10.1016/j.bmcl.2018.12.050 | Huh-7 | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | Caco-2 | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | MDA-MB-231 | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | HCT-116 | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | PC-3 | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | NCI-H727 | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | Fibroblast | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | RAC-alpha serine/threonine-protein kinase | 1 |
| 30655216 | 10.1016/j.bmcl.2018.12.050 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine