Compound Detail
CHEMBL4590538
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Basic Information
| ChEMBL ID | CHEMBL4590538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBJWBDLQABBFEW-WYMPLXKRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
438.9
MW (Da)
5.88
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 6.28 | 6.28 | 530.0 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 4.92 | 4.92 | 12040.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.69 | 4.69 | 20510.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.6 | 4.6 | 25240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | IC50 | = | 530.0 | nM | 6.28 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 31051403 |
| Trypanosoma brucei gambiense | IC50 | = | 530.0 | nM | 6.28 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 33091607 |
| Leishmania major | IC50 | = | 12040.0 | nM | 4.92 | Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... | 33091607 |
| Unchecked | IC50 | = | 20510.0 | nM | 4.69 | Cytotoxicity against human AB943 cells assessed as reduction in cell viability a... | 31051403 |
| MRC5 | IC50 | = | 25240.0 | nM | 4.6 | Cytotoxicity against human MRC5 cells after 24 hrs by redox-sensitive dye based ... | 33091607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Unchecked | 2 |
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei gambiense | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei gambiense | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Leishmania major | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | BJ | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | MRC5 | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine