Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL164087

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164087
Phase Preclinical
Structure Type MOL
InChI Key NNBHDRDMPNNEKO-UHFFFAOYSA-N
9
Targets
9
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
3.46
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.80
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 C15H11N3OS
MW 281.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.04

Activity Summary

IC50 5 meas. best 6.0
Ki 3 meas. best 5.77
EC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.0 6.0 1000.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.77 5.77 1700.0 1
CHO
CHEMBL613853
 IC50 5.52 5.52 3000.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.47 5.47 3400.0 1
Vero
CHEMBL391
 EC50 5.15 5.15 7100.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.06 5.06 8700.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 4.92 4.92 12100.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.68 4.68 20900.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.29 4.29 51200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against chloroquine-sensitive asexual erythrocytic stage... 24373723
Adenosine receptor A1 Ki = 1700.0 nM 5.77 Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical... 11262085
CHO IC50 = 3000.0 nM 5.52 Cytotoxicity against CHO cells by MTT assay 24373723
Adenosine receptor A3 Ki = 3400.0 nM 5.47 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... 11262085
Vero EC50 = 7100.0 nM 5.15 Cytotoxicity against african green monkey Vero cells after 72 hrs by MTT assay 24075144
Adenosine receptor A2a Ki = 8700.0 nM 5.06 Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept... 11262085
Lysine-specific demethylase 4B IC50 = 12100.0 nM 4.92 Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) ... 26741168
Lysine-specific demethylase 4A IC50 = 20900.0 nM 4.68 Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in... 26741168
Lysine-specific demethylase 5B IC50 = 51200.0 nM 4.29 Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168

Literature References

PubMed DOI Target Context # Activities
24075144 10.1016/j.bmc.2013.08.048 Mycobacterium tuberculosis 3
24373723 10.1016/j.bmcl.2013.12.022 Liver microsome 2
24373723 10.1016/j.bmcl.2013.12.022 CHO 1
26741168 10.1021/acs.jmedchem.5b01635 Unchecked 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 5C 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 5B 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 4B 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 4A 1
24373723 10.1016/j.bmcl.2013.12.022 Mycobacterium tuberculosis 1
24373723 10.1016/j.bmcl.2013.12.022 No relevant target 1
24373723 10.1016/j.bmcl.2013.12.022 Plasmodium falciparum 1
11262085 10.1021/jm0003945 Adenosine receptor A1 1
24373723 10.1016/j.bmcl.2013.12.022 Unchecked 1
24373723 10.1016/j.bmcl.2013.12.022 ADMET 1
24075144 10.1016/j.bmc.2013.08.048 Vero 1
24075144 10.1016/j.bmc.2013.08.048 ADMET 1
11262085 10.1021/jm0003945 Adenosine receptor A3 1
11262085 10.1021/jm0003945 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine