Compound Detail
CHEMBL4080038
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O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3N3CCC(O)CC3)CC2)nn1
Basic Information
| ChEMBL ID | CHEMBL4080038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNAZVYJWPHTOKC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
1.88
ALogP
8
HBA
2
HBD
119.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dCTP pyrophosphatase 1 CHEMBL3769292 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dCTP pyrophosphatase 1 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human full length N-terminal His-tagged dCTPase expressed in Esche... | 28508636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28508636 | 10.1021/acs.jmedchem.7b00182 | dCTP pyrophosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine