Compound Detail
CHEMBL218884
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Basic Information
| ChEMBL ID | CHEMBL218884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADPVBVVWMQETHS-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.48
ALogP
7
HBA
1
HBD
117.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 6.0 | 5.43 | 1000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P afte... | 25811317 |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-st... | 23259865 |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 5800.0 | nM | 5.24 | Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a... | - |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 5800.0 | nM | 5.24 | Gel-based Assay : A 5′-[32P]-labeled single-stranded DNA oligonucleotide contain... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23259865 | 10.1021/jm3014458 | SN12C | 1 |
| 25811317 | 10.1021/acs.jmedchem.5b00136 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 23259865 | 10.1021/jm3014458 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 23259865 | 10.1021/jm3014458 | HCT-116 | 1 |
| 23259865 | 10.1021/jm3014458 | DU-145 | 1 |
| 23259865 | 10.1021/jm3014458 | HOP-62 | 1 |
| 23259865 | 10.1021/jm3014458 | SF-539 | 1 |
| 23259865 | 10.1021/jm3014458 | MDA-MB-435 | 1 |
| 23259865 | 10.1021/jm3014458 | OVCAR-3 | 1 |
| 23259865 | 10.1021/jm3014458 | UACC-62 | 1 |
| 17181156 | 10.1021/jm060974n | HOP-62 | 1 |
| 23259865 | 10.1021/jm3014458 | DNA topoisomerase 1 | 1 |
| 17181156 | 10.1021/jm060974n | MDA-MB-435 | 1 |
| 17181156 | 10.1021/jm060974n | DU-145 | 1 |
| 17181156 | 10.1021/jm060974n | OVCAR-3 | 1 |
| 17181156 | 10.1021/jm060974n | SN12C | 1 |
| 17181156 | 10.1021/jm060974n | UACC-62 | 1 |
| 17181156 | 10.1021/jm060974n | SF-539 | 1 |
| 17181156 | 10.1021/jm060974n | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine