Compound Detail
CHEMBL4590510
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CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4590510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMQCZWYLLWEATR-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
2.63
ALogP
9
HBA
4
HBD
143.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed... | 30396105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30396105 | 10.1016/j.ejmech.2018.10.055 | Tyrosyl-DNA phosphodiesterase 1 | 2 |
Data from ChEMBL 36 via Core Engine