Compound Detail
CHEMBL2420465
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Basic Information
| ChEMBL ID | CHEMBL2420465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAOMIQIQBBRLQX-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
330.3
MW (Da)
1.76
ALogP
6
HBA
2
HBD
111.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
EC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 6.85 | 6.345 | 140.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 | EC50 | = | 90.0 | nM | 7.05 | Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub... | 23859074 |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincu... | 30998359 |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 1450.0 | nM | 5.84 | Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrat... | 23859074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 2 | 3 |
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 23859074 | 10.1021/jm400568p | DNA repair nuclease/redox regulator APEX1 | 1 |
| 30998359 | 10.1021/acs.jmedchem.9b00274 | No relevant target | 1 |
| 30998359 | 10.1021/acs.jmedchem.9b00274 | Tyrosyl-DNA phosphodiesterase 2 | 1 |
| 30998359 | 10.1021/acs.jmedchem.9b00274 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine