Compound Detail
CHEMBL4065181
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Basic Information
| ChEMBL ID | CHEMBL4065181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTGYWPTWNBGCLG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
3.60
ALogP
8
HBA
0
HBD
61.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dCTP pyrophosphatase 1 CHEMBL3769292 | IC50 | 7.7 | 7.7 | 20.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | 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 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Esc... | 28145708 |
| dCTP pyrophosphatase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human dCTPase 1 | 28687206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28145708 | 10.1021/acs.jmedchem.6b01786 | Unchecked | 9 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | dCTP pyrophosphatase 1 | 4 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | No relevant target | 4 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | Liver | 4 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | ADMET | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | Oxidized purine nucleoside triphosphate hydrolase | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical] | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | ADP-sugar pyrophosphatase | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | Uridine diphosphate glucose pyrophosphatase NUDT14 | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | ADP-ribose pyrophosphatase, mitochondrial | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | Nucleotide triphosphate diphosphatase NUDT15 | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | Inosine triphosphate pyrophosphatase | 1 |
| 28145708 | 10.1021/acs.jmedchem.6b01786 | HL-60 | 1 |
| 28687206 | 10.1016/j.bmcl.2017.06.038 | dCTP pyrophosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine