Compound Detail
CHEMBL431404
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Basic Information
| ChEMBL ID | CHEMBL431404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFTOIBDEHJTNKF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
5.79
ALogP
5
HBA
2
HBD
77.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| CH1 CHEMBL614455 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.58 | 5.58 | 2600.0 | 2 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1750.0 | nM | 5.76 | In vitro cytotoxicity against human ovarian carcinoma cell line A2780 using sulf... | 10498189 |
| CH1 | IC50 | = | 2300.0 | nM | 5.64 | In vitro cytotoxicity against human ovarian carcinoma cell line CH1 using sulfor... | 10498189 |
| Telomerase reverse transcriptase | IC50 | = | 2600.0 | nM | 5.58 | Ability to inhibit human telomerase in a modified cell-free TRAP assay using ext... | 10498189 |
| Telomerase reverse transcriptase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of telomerase in human A2780 cells by TRAP assay | 19726112 |
| SK-OV-3 | IC50 | = | 3400.0 | nM | 5.47 | In vitro cytotoxicity against human ovarian carcinoma cell line SKOV-3 using sul... | 10498189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498189 | 10.1016/s0960-894x(99)00394-7 | DNA polymerase I, thermostable | 3 |
| 10498189 | 10.1016/s0960-894x(99)00394-7 | Telomerase reverse transcriptase | 1 |
| 10498189 | 10.1016/s0960-894x(99)00394-7 | A2780 | 1 |
| 10498189 | 10.1016/s0960-894x(99)00394-7 | CH1 | 1 |
| 10498189 | 10.1016/s0960-894x(99)00394-7 | SK-OV-3 | 1 |
| 19726112 | 10.1016/j.ejmech.2009.07.029 | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine