Compound Detail
CHEMBL4438274
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CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(Br)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4438274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSRXTHWZVFGCJR-CXEQAMIMSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
582.4
MW (Da)
5.26
ALogP
10
HBA
4
HBD
141.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Kd 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 7.58 | 7.58 | 26.0 | 2 |
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | Kd | 5.15 | 5.15 | 7020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed... | 30396105 |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biose... | 35907608 |
| Tyrosyl-DNA phosphodiesterase 1 | Kd | = | 7020.0 | nM | 5.15 | Binding affinity to recombinant human Tdp1 (149 to 608 residues) expressed in Es... | 30396105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30396105 | 10.1016/j.ejmech.2018.10.055 | ADMET | 11 |
| 30396105 | 10.1016/j.ejmech.2018.10.055 | Tyrosyl-DNA phosphodiesterase 1 | 4 |
| 30396105 | 10.1016/j.ejmech.2018.10.055 | Lewis lung carcinoma cell line | 4 |
| 30396105 | 10.1016/j.ejmech.2018.10.055 | MCF7 | 1 |
| 30396105 | 10.1016/j.ejmech.2018.10.055 | LLTC cell line | 1 |
| 30396105 | 10.1016/j.ejmech.2018.10.055 | No relevant target | 1 |
| 35907608 | 10.1016/j.bmcl.2022.128909 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine