Compound Detail
CHEMBL2029389
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Basic Information
| ChEMBL ID | CHEMBL2029389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUBUFQUHONMWPH-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2078652 |
| Active Moiety | CHEMBL2078652 |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.6
MW (Da)
5.60
ALogP
1
HBA
1
HBD
24.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.8 | 6.6933 | 160.0 | 3 |
| Leishmania major CHEMBL612879 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Leishmania mexicana CHEMBL612880 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HEK-293T CHEMBL3706568 | EC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 160.0 | nM | 6.8 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 24900279 |
| Trypanosoma brucei brucei | EC50 | = | 200.0 | nM | 6.7 | Antitrypanosomal activity against TbAt1-deficient bloodstraem form Trypanosoma b... | 24900279 |
| Trypanosoma brucei brucei | EC50 | = | 260.0 | nM | 6.58 | Antitrypanosomal activity against TbAt1-deficient bloodstraem form of Trypanosom... | 24900279 |
| Leishmania major | EC50 | = | 330.0 | nM | 6.48 | Antileishmanial activity against promastigotes of Leishmania major Friedlin afte... | 24900279 |
| Plasmodium falciparum | EC50 | = | 510.0 | nM | 6.29 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as inhibition... | 24900279 |
| Leishmania mexicana | EC50 | = | 1700.0 | nM | 5.77 | Antileishmanial activity against amastigotes of Leishmania mexicana MNYC/BZ/62/M... | 24900279 |
| HEK-293T | EC50 | = | 48000.0 | nM | 4.32 | Cytotoxicity against human HEK293T cells after 72 hrs by alamar blue assay | 24900279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900279 | 10.1021/ml200160k | Trypanosoma brucei brucei | 11 |
| 24900279 | 10.1021/ml200160k | ADMET | 4 |
| 24900279 | 10.1021/ml200160k | Leishmania major | 1 |
| 24900279 | 10.1021/ml200160k | Leishmania mexicana | 1 |
| 24900279 | 10.1021/ml200160k | Plasmodium falciparum | 1 |
| 24900279 | 10.1021/ml200160k | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine