Compound Detail
CHEMBL4760174
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CC(=O)C1=C(O)C=C2Oc3c(-c4csc(CC(C)CCC=C(C)C)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4760174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNBGWYTZJPLCJE-GPZCPBGDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.97
ALogP
8
HBA
3
HBD
117.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 7.79 | 7.79 | 16.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 16.4 | nM | 7.79 | Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli us... | 32786885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786885 | 10.1021/acs.jnatprod.9b01089 | HeLa | 3 |
| 32786885 | 10.1021/acs.jnatprod.9b01089 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine