Compound Detail
CHEMBL1164418
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Basic Information
| ChEMBL ID | CHEMBL1164418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YITBQYQGYVSJHR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
2.85
ALogP
4
HBA
0
HBD
46.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 20207049 |
| MIA PaCa-2 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay | 20207049 |
| MCF7 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 20207049 |
| NCI-H460 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human H460 cells after 72 hrs by MTT assay | 20207049 |
| SW-620 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human SW620 cells after 72 hrs by MTT assay | 20207049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20207049 | 10.1016/j.ejmech.2010.02.022 | HeLa | 1 |
| 20207049 | 10.1016/j.ejmech.2010.02.022 | MIA PaCa-2 | 1 |
| 20207049 | 10.1016/j.ejmech.2010.02.022 | SW-620 | 1 |
| 20207049 | 10.1016/j.ejmech.2010.02.022 | MCF7 | 1 |
| 20207049 | 10.1016/j.ejmech.2010.02.022 | NCI-H460 | 1 |
| 20207049 | 10.1016/j.ejmech.2010.02.022 | Calf thymus DNA | 1 |
Data from ChEMBL 36 via Core Engine