Compound Detail
CHEMBL4853880
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Basic Information
| ChEMBL ID | CHEMBL4853880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLHMDSOFLPLMCD-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
359.5
MW (Da)
4.13
ALogP
3
HBA
5
HBD
115.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.14
Kd 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.19 | 8.19 | 6.5 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.64 | 6.545 | 23.0 | 2 |
| L6 CHEMBL614793 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.5 | 10^5/M/s | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 6.5 | nM | 8.19 | Binding affinity to biotin labeled hairpin DNA 5'-GAATTC-3' (unknown origin) ass... | 35661929 |
| Plasmodium falciparum | IC50 | = | 7.2 | nM | 8.14 | Antiprotozoal activity against chloroquine resistant Plasmodium falciparum K1 in... | 36958267 |
| Trypanosoma brucei rhodesiense | IC50 | = | 12.0 | nM | 7.92 | Antiprotozoal activity against long slender blood stream form Trypanosoma brucei... | 36958267 |
| Unchecked | IC50 | = | 23.0 | nM | 7.64 | Inhibition of PU.1 binding to biotin labeled lambdaB DNA (unknown origin) by sen... | 35661929 |
| Unchecked | IC50 | = | 3580.0 | nM | 5.45 | Cytotoxicity against mouse MigA9 cells harboring mouse Hoxa9 gene incubated for ... | 30645099 |
| L6 | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... | 36958267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30645099 | 10.1021/acs.jmedchem.8b01448 | Unchecked | 9 |
| 30645099 | 10.1021/acs.jmedchem.8b01448 | HOXA9 DNA binding site | 6 |
| 35661929 | 10.1016/j.bmc.2022.116861 | Unchecked | 4 |
| 36958267 | 10.1016/j.ejmech.2023.115287 | AT rich DNA | 2 |
| 36958267 | 10.1016/j.ejmech.2023.115287 | Trypanosoma brucei rhodesiense | 2 |
| 36958267 | 10.1016/j.ejmech.2023.115287 | ADMET | 2 |
| 30645099 | 10.1021/acs.jmedchem.8b01448 | ADMET | 1 |
| 30645099 | 10.1021/acs.jmedchem.8b01448 | No relevant target | 1 |
| 36958267 | 10.1016/j.ejmech.2023.115287 | Plasmodium falciparum | 1 |
| 36958267 | 10.1016/j.ejmech.2023.115287 | L6 | 1 |
Data from ChEMBL 36 via Core Engine