Compound Detail
CHEMBL1208633
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Basic Information
| ChEMBL ID | CHEMBL1208633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DULQFFCIVGYOFH-OWOJBTEDSA-N |
1
Targets
4
Activities
2
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
2.45
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.84
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | Ki | 6.84 | 6.84 | 144.0 | 1 |
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 807.77 | ng.hr.mL-1 | Mus musculus |
| AUC | 1314.63 | ng.hr.mL-1 | Mus musculus |
| AUC | 1250.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 899.03 | ng.hr.mL-1 | Mus musculus |
| AUC | 841.99 | ng.hr.mL-1 | Mus musculus |
| CL | 76.29 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 14790.0 | nM | Mus musculus |
| T1/2 | 2.135 | hr | Mus musculus |
| T1/2 | 3.352 | hr | Mus musculus |
| Tmax | 0.04167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 | Ki | = | 144.0 | nM | 6.84 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 3360.0 | nM | 5.47 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22807110 | 10.1124/dmd.112.046417 | Mus musculus | 10 |
| 29407944 | 10.1016/j.ejmech.2018.01.037 | Danio rerio | 3 |
| 23474649 | 10.1124/dmd.113.051326 | ADMET | 2 |
| 27687671 | 10.1016/j.bmcl.2016.09.009 | CDGSH iron-sulfur domain-containing protein 1 | 2 |
| 23474649 | 10.1124/dmd.113.051326 | Molecular identity unknown | 1 |
| 23474649 | 10.1124/dmd.113.051326 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine