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Compound Detail

CHEMBL164422

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O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164422
Phase Preclinical
Structure Type MOL
InChI Key SDGJJDKFCDDMKK-UHFFFAOYSA-N
10
Targets
17
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
3.85
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N4OS
MW 296.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.22

Activity Summary

IC50 14 meas. best 6.6
Ki 3 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.6 6.0 251.2 4
Trypanosoma cruzi
CHEMBL368
 IC50 6.2 6.1 631.0 4
Adenosine receptor A2a
CHEMBL302
 Ki 6.04 6.04 920.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.03 6.03 930.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.0 6.0 1000.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.77 5.77 1700.0 1
CHO
CHEMBL613853
 IC50 5.66 5.66 2200.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.3 5.3 5000.0 1
HepG2
CHEMBL395
 IC50 4.6 4.6 25118.9 1
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma cruzi IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Adenosine receptor A2a Ki = 920.0 nM 6.04 Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept... 11262085
Adenosine receptor A1 Ki = 930.0 nM 6.03 Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical... 11262085
Trypanosoma cruzi IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma brucei brucei IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Plasmodium falciparum IC50 = 1700.0 nM 5.77 Antiplasmodial activity against chloroquine-sensitive asexual erythrocytic stage... 24373723
CHO IC50 = 2200.0 nM 5.66 Cytotoxicity against CHO cells by MTT assay 24373723
Adenosine receptor A3 Ki = 5000.0 nM 5.3 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... 11262085
Leishmania donovani IC50 = 6309.57 nM 5.2 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
HepG2 IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -
Sterol 14-alpha demethylase IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
11262085 10.1021/jm0003945 Adenosine receptor A1 1
11262085 10.1021/jm0003945 Adenosine receptor A2a 1
11262085 10.1021/jm0003945 Adenosine receptor A3 1
24373723 10.1016/j.bmcl.2013.12.022 Unchecked 1
24373723 10.1016/j.bmcl.2013.12.022 CHO 1
24373723 10.1016/j.bmcl.2013.12.022 Plasmodium falciparum 1
24373723 10.1016/j.bmcl.2013.12.022 No relevant target 1
24373723 10.1016/j.bmcl.2013.12.022 Mycobacterium tuberculosis 1
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine