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Compound Detail

CHEMBL476339

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Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476339
Phase Preclinical
Structure Type MOL
InChI Key QMEBVRXZLKAAIG-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
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 -2.04

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Small conductance calcium-activated potassium channel protein 1
CHEMBL2369
 IC50 8.4 8.4 4.0 1
Small conductance calcium-activated potassium channel protein 3
CHEMBL3381
 IC50 8.4 7.6267 4.0 3
Small conductance calcium-activated potassium channel protein 2
CHEMBL4469
 IC50 7.96 7.595 11.0 2
Leishmania donovani
CHEMBL367
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Small conductance calcium-activated potassium channel protein 3 IC50 = 4.0 nM 8.4 Displacement of [125I]apamin from Kca2.3 channel expressed in HEK293 cells by sc... 18774291
Small conductance calcium-activated potassium channel protein 1 IC50 = 4.0 nM 8.4 Inhibition of Kca2.1 channel expressed in HEK293 cells by thallium flux assay 18774291
Small conductance calcium-activated potassium channel protein 2 IC50 = 11.0 nM 7.96 Inhibition of Kca2.2 channel expressed in HEK293 cells by thallium flux assay 18774291
Small conductance calcium-activated potassium channel protein 3 IC50 = 56.0 nM 7.25 Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assa... 18774291
Small conductance calcium-activated potassium channel protein 3 IC50 = 59.0 nM 7.23 Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay 18774291
Small conductance calcium-activated potassium channel protein 2 IC50 = 59.0 nM 7.23 Displacement of [125I]apamin from Kca2.2 channel expressed in HEK293 cells 18774291
Leishmania donovani IC50 = 700.0 nM 6.16 Antileishmanial activity against Leishmania donovani MHOM/IN/80/Dd8 expressing l... 26318065

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 5
18774291 10.1016/j.bmcl.2008.08.023 Small conductance calcium-activated potassium channel protein 3 4
18774291 10.1016/j.bmcl.2008.08.023 Small conductance calcium-activated potassium channel protein 2 2
26318065 10.1016/j.ejmech.2015.08.013 ADMET 2
26318065 10.1016/j.ejmech.2015.08.013 Unchecked 1
26318065 10.1016/j.ejmech.2015.08.013 No relevant target 1
26318065 10.1016/j.ejmech.2015.08.013 KB 1
26318065 10.1016/j.ejmech.2015.08.013 Leishmania donovani 1
18774291 10.1016/j.bmcl.2008.08.023 Intermediate conductance calcium-activated potassium channel protein 4 1
18774291 10.1016/j.bmcl.2008.08.023 Small conductance calcium-activated potassium channel protein 1 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 2 1
- 10.6019/CHEMBL5665443 Endonuclease III-like protein 1 1
- 10.6019/CHEMBL5665443 N-glycosylase/DNA lyase 1
- 10.6019/CHEMBL5665443 Single-strand selective monofunctional uracil DNA glycosylase 1

Data from ChEMBL 36 via Core Engine