Compound Detail
CHEMBL1770491
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Basic Information
| ChEMBL ID | CHEMBL1770491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVBBMVHLQZUAPU-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
314.8
MW (Da)
4.01
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.74 | 4.555 | 18340.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.6 | 4.31 | 25210.0 | 2 |
| Bcap37 CHEMBL613842 | IC50 | 4.52 | 4.52 | 30170.0 | 1 |
| DNA polymerase I, thermostable CHEMBL3564 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.08 | 4.08 | 84210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 18340.0 | nM | 4.74 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 26900656 |
| HepG2 | IC50 | = | 25210.0 | nM | 4.6 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 26900656 |
| Bcap37 | IC50 | = | 30170.0 | nM | 4.52 | Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay | 26900656 |
| DNA polymerase I, thermostable | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of Thermus aquaticus taq polymerase | 21486698 |
| NON-PROTEIN TARGET | IC50 | = | 42510.0 | nM | 4.37 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 26900656 |
| PC-3 | IC50 | = | 84210.0 | nM | 4.08 | Cytotoxicity against human PC3 after 48 hrs by MTT assay | 21486698 |
| HepG2 | IC50 | = | 95550.0 | nM | 4.02 | Cytotoxicity against human HepG2 after 48 hrs by MTT assay | 21486698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26900656 | 10.1016/j.ejmech.2016.02.009 | NON-PROTEIN TARGET | 2 |
| 21486698 | 10.1016/j.bmcl.2011.03.066 | SGC-7901 | 1 |
| 21486698 | 10.1016/j.bmcl.2011.03.066 | HepG2 | 1 |
| 21486698 | 10.1016/j.bmcl.2011.03.066 | PC-3 | 1 |
| 21486698 | 10.1016/j.bmcl.2011.03.066 | DNA polymerase I, thermostable | 1 |
| 26900656 | 10.1016/j.ejmech.2016.02.009 | HepG2 | 1 |
| 26900656 | 10.1016/j.ejmech.2016.02.009 | Bcap37 | 1 |
Data from ChEMBL 36 via Core Engine