Compound Detail
CHEMBL5193891
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CC(C)[C@@H]1C2=C(Oc3c1c(OCC(=O)N(C)C)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
Basic Information
| ChEMBL ID | CHEMBL5193891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEMWGCFJEPNZJA-XZOQPEGZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
6.33
ALogP
8
HBA
0
HBD
116.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL2... | 35580424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35580424 | 10.1016/j.ejmech.2022.114445 | DU-145 | 7 |
| 35580424 | 10.1016/j.ejmech.2022.114445 | Unchecked | 3 |
| 35580424 | 10.1016/j.ejmech.2022.114445 | A549 | 2 |
| 35580424 | 10.1016/j.ejmech.2022.114445 | Tyrosyl-DNA phosphodiesterase 2 | 1 |
| 35580424 | 10.1016/j.ejmech.2022.114445 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 35580424 | 10.1016/j.ejmech.2022.114445 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine