Compound Detail
CHEMBL4065129
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Basic Information
| ChEMBL ID | CHEMBL4065129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUNTUWSUYAYIBG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
2.23
ALogP
6
HBA
1
HBD
95.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dCTP pyrophosphatase 1 CHEMBL3769292 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 4.71 | 4.71 | 19740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.03333 | hr | Mus musculus |
| T1/2 | 0.05 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dCTP pyrophosphatase 1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human full length N-terminal His-tagged dCTPase expressed in Esche... | 28508636 |
| Stearoyl-CoA desaturase | IC50 | = | 19740.0 | nM | 4.71 | Inhibition of SCD1 in human HepG2 cells assessed as ratio of cellular protein pr... | 28508636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108867 | 10.1039/C7MD00230K | ADMET | 14 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | Unchecked | 9 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | dCTP pyrophosphatase 1 | 2 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | HL-60 | 1 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | hTERT-BJ | 1 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | Stearoyl-CoA desaturase | 1 |
Data from ChEMBL 36 via Core Engine