Compound Detail
CHEMBL4446104
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COc1ccc(/C=N/Nc2nc(-c3c(O)c(C)c(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@@]34C)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL4446104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBQFTCXONCOLDN-ZNDVKXBSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
4.50
ALogP
11
HBA
4
HBD
150.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Kd 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | Kd | 5.06 | 5.06 | 8650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 158.0 | nM | 6.8 | Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed... | 30396105 |
| Tyrosyl-DNA phosphodiesterase 1 | Kd | = | 8650.0 | nM | 5.06 | Binding affinity to recombinant human Tdp1 (149 to 608 residues) expressed in Es... | 30396105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30396105 | 10.1016/j.ejmech.2018.10.055 | Tyrosyl-DNA phosphodiesterase 1 | 2 |
| 30396105 | 10.1016/j.ejmech.2018.10.055 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine