Compound Detail
CHEMBL2172214
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Basic Information
| ChEMBL ID | CHEMBL2172214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAMSLKFEKYILAD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
2.52
ALogP
5
HBA
2
HBD
94.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 4.75 | 4.75 | 18000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-st... | 23259865 |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 18000.0 | nM | 4.75 | Gel-based Assay : A 5′-[32P]-labeled single-stranded DNA oligonucleotide contain... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22712432 | 10.1021/jm3006806 | Retinoic acid receptor RXR-alpha | 3 |
| 23472886 | 10.1021/jm400026k | Retinoic acid receptor RXR-alpha | 3 |
| 23472886 | 10.1021/jm400026k | Vitamin D3 receptor | 2 |
| 22712432 | 10.1021/jm3006806 | HEK293 | 1 |
| 22712432 | 10.1021/jm3006806 | COS-1 | 1 |
| 22712432 | 10.1021/jm3006806 | Unchecked | 1 |
| 23259865 | 10.1021/jm3014458 | DNA topoisomerase 1 | 1 |
| 23259865 | 10.1021/jm3014458 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 23472886 | 10.1021/jm400026k | COS-1 | 1 |
Data from ChEMBL 36 via Core Engine