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Compound Detail

CHEMBL1517284

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Cc1cccc(Nc2nc(-c3ccccn3)cs2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1517284
Phase Preclinical
Structure Type MOL
InChI Key YZBDZUOXXAUYMV-UHFFFAOYSA-N
9
Targets
18
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
3.65
ALogP
5
HBA
1
HBD
50.7
PSA (Ų)
0.79
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 C14H12N4S
MW 268.35
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.25

Activity Summary

IC50 13 meas. best 6.3
EC50 5 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.3 5.725 500.0 4
Unchecked
CHEMBL612545
 EC50 6.3 5.4467 503.0 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.3 6.15 501.2 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.2 6.125 631.0 4
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.92 5.92 1192.0 1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 5.3 5.3 4959.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 5.08 5.08 8260.0 1
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.7 4.7 19952.6 1
HepG2
CHEMBL395
 IC50 4.4 4.4 39810.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 503.0 nM 6.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Trypanosoma brucei brucei IC50 = 501.19 nM 6.3 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Leishmania donovani IC50 = 500.0 nM 6.3 Antileishmanial activity against Leishmania donovani MHOM/IN/80/Dd8 expressing l... 26318065
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 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma cruzi IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma brucei brucei IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Nuclear factor NF-kappa-B complex EC50 = 1192.0 nM 5.92 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Leishmania donovani IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Leishmania donovani IC50 = 3981.07 nM 5.4 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 4959.0 nM 5.3 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 8260.0 nM 5.08 PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100... -
Unchecked EC50 = 8562.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Sterol 14-alpha demethylase IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
HepG2 IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
24075144 10.1016/j.bmc.2013.08.048 Mycobacterium tuberculosis 3
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
26318065 10.1016/j.ejmech.2015.08.013 ADMET 2
21823589 10.1021/jm200305q Mycobacterium tuberculosis 1
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1
26318065 10.1016/j.ejmech.2015.08.013 Leishmania donovani 1
26318065 10.1016/j.ejmech.2015.08.013 KB 1
26318065 10.1016/j.ejmech.2015.08.013 Unchecked 1
26318065 10.1016/j.ejmech.2015.08.013 No relevant target 1

Data from ChEMBL 36 via Core Engine