Compound Detail
CHEMBL1613444
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Basic Information
| ChEMBL ID | CHEMBL1613444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSYYLQJMAAYYFC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
212.3
MW (Da)
2.31
ALogP
3
HBA
2
HBD
67.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6680.0 | nM | 5.17 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| LN-229 | IC50 | = | 38900.0 | nM | 4.41 | Antiproliferative activity against human LN229 cells by MTT assay | 29853331 |
| MCF7 | IC50 | = | 78800.0 | nM | 4.1 | Antiproliferative activity against human MCF7 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