Compound Detail
CHEMBL1258747
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Basic Information
| ChEMBL ID | CHEMBL1258747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCIIJXPELZPHAW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
3.50
ALogP
5
HBA
0
HBD
72.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.65 | 4.65 | 22400.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 4.43 | 4.43 | 36700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10... | 30996860 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of soyabean 5-LOX after 5 mins by spectrophotometric analysis | 30996860 |
| Prostaglandin G/H synthase 1 | IC50 | = | 22400.0 | nM | 4.65 | Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10... | 30996860 |
| Telomerase reverse transcriptase | IC50 | = | 36700.0 | nM | 4.43 | Inhibition of telomerase in human SGC7901 cells by TRAP assay | 20800480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30996860 | 10.1039/C8MD00457A | Erythrocyte | 10 |
| 30996860 | 10.1039/C8MD00457A | ADMET | 8 |
| 30996860 | 10.1039/C8MD00457A | Rattus norvegicus | 7 |
| 30996860 | 10.1039/C8MD00457A | Unchecked | 3 |
| 20800480 | 10.1016/j.bmcl.2010.08.017 | SGC-7901 | 1 |
| 20800480 | 10.1016/j.bmcl.2010.08.017 | PC-3 | 1 |
| 20800480 | 10.1016/j.bmcl.2010.08.017 | A-431 | 1 |
| 20800480 | 10.1016/j.bmcl.2010.08.017 | DNA polymerase I, thermostable | 1 |
| 20800480 | 10.1016/j.bmcl.2010.08.017 | Telomerase reverse transcriptase | 1 |
| 30996860 | 10.1039/C8MD00457A | Prostaglandin G/H synthase 1 | 1 |
| 30996860 | 10.1039/C8MD00457A | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine