Compound Detail
CHEMBL5187480
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CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/CC(C)CCC=C(C)C)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL5187480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBQXWRMQBGVMLB-ZJZGQBIDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
6.22
ALogP
10
HBA
4
HBD
141.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biose... | 35907608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35907608 | 10.1016/j.bmcl.2022.128909 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine