Compound Detail
CHEMBL4589398
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CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4589398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPQSHYCDQHKNMB-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.03
ALogP
8
HBA
1
HBD
104.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 1200.0 | nM | 5.92 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes ... | 31706668 |
| Trypanosoma brucei rhodesiense | IC50 | = | 3400.0 | nM | 5.47 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 amastigote... | 31706668 |
| Plasmodium falciparum | IC50 | = | 5800.0 | nM | 5.24 | Antiprotozoal activity against Plasmodium falciparum NF54 assessed as reduction ... | 31706668 |
| Toxoplasma gondii | IC50 | = | 21000.0 | nM | 4.68 | Antiparasitic activity against Toxoplasma gondii RH transfected with fluorescent... | 31706668 |
| U2OS | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human U2OS cells assessed as cell growth inhibition | 31706668 |
| HEK-293T | IC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against human HEK293T cells assessed as cell growth inhibition | 31706668 |
| Leishmania donovani | IC50 | = | 49000.0 | nM | 4.31 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... | 31706668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31706668 | 10.1016/j.bmcl.2019.126778 | No relevant target | 3 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | ADMET | 3 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Plasmodium falciparum | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Trypanosoma brucei rhodesiense | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Leishmania donovani | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Toxoplasma gondii | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Trypanosoma cruzi | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | HFF | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | U2OS | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | HEK-293T | 1 |
| 31706668 | 10.1016/j.bmcl.2019.126778 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine