Compound Detail
CHEMBL380899
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Basic Information
| ChEMBL ID | CHEMBL380899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBRYJAAWKRWXCV-TWGQIWQCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
269.8
MW (Da)
3.17
ALogP
3
HBA
0
HBD
20.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Ki 1 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | Ki | 6.67 | 6.67 | 213.0 | 1 |
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | IC50 | 5.3 | 5.3 | 4980.0 | 1 |
| Arylamine N-acetyltransferase 2 CHEMBL5724 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 | Ki | = | 213.0 | nM | 6.67 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 4980.0 | nM | 5.3 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| Arylamine N-acetyltransferase 2 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using ... | 19059786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27687671 | 10.1016/j.bmcl.2016.09.009 | CDGSH iron-sulfur domain-containing protein 1 | 2 |
| 16451069 | 10.1021/jm050859x | RNA-directed RNA polymerase | 1 |
| 19059786 | 10.1016/j.bmc.2008.11.032 | Arylamine N-acetyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine