Compound Detail
CHEMBL4098065
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Basic Information
| ChEMBL ID | CHEMBL4098065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPHJWOVOKRMTRO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
2.29
ALogP
7
HBA
1
HBD
95.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dCTP pyrophosphatase 1 CHEMBL3769292 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.03333 | hr | Mus musculus |
| T1/2 | 0.06667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dCTP pyrophosphatase 1 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human full length N-terminal His-tagged dCTPase expressed in Esche... | 28508636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108867 | 10.1039/C7MD00230K | ADMET | 4 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | dCTP pyrophosphatase 1 | 2 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine