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

CHEMBL1090250

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
C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090250
Phase Preclinical
Structure Type MOL
InChI Key SBKGFBBQADYIJZ-AWQFTUOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.41
ALogP
6
HBA
1
HBD
63.1
PSA (Ų)
0.59
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 C16H15N5S
MW 309.40
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.45

Activity Summary

IC50 5 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 6.3 6.3 500.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 6.22 6.22 600.0 1
Leishmania peruviana
CHEMBL613215
 IC50 6.16 6.16 700.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.41 5.41 3900.0 1
ADMET
CHEMBL612558
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 500.0 nM 6.3 Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... 20356752
Leishmania braziliensis IC50 = 600.0 nM 6.22 Antileishmanial activity against Leishmania braziliensis MHOM/PE/PER006 promasti... 20356752
Leishmania peruviana IC50 = 700.0 nM 6.16 Antileishmanial activity against Leishmania peruviana MHOM/PE/LCA08 promastigote... 20356752
Trypanosoma cruzi IC50 = 3900.0 nM 5.41 Antitrypanosomal activity against Trypanosoma cruzi tulahuen C4 trypomastigotes ... 20356752
ADMET IC50 = 6500.0 nM 5.19 Cytotoxicity against BALB/c mouse macrophages after 48 hrs by trypan blue dye ex... 20356752

Literature References

PubMed DOI Target Context # Activities
20356752 10.1016/j.bmc.2010.03.018 NON-PROTEIN TARGET 6
20356752 10.1016/j.bmc.2010.03.018 HOP-62 3
20356752 10.1016/j.bmc.2010.03.018 NCI-H23 3
20356752 10.1016/j.bmc.2010.03.018 EKVX 3
20356752 10.1016/j.bmc.2010.03.018 A549 3
20356752 10.1016/j.bmc.2010.03.018 SR 3
20356752 10.1016/j.bmc.2010.03.018 MOLT-4 3
20356752 10.1016/j.bmc.2010.03.018 HL-60(TB) 3
20356752 10.1016/j.bmc.2010.03.018 CCRF-CEM 3
20356752 10.1016/j.bmc.2010.03.018 MDA-MB-468 3
20356752 10.1016/j.bmc.2010.03.018 T47D 3
20356752 10.1016/j.bmc.2010.03.018 BT-549 3
20356752 10.1016/j.bmc.2010.03.018 MDA-MB-231 3
20356752 10.1016/j.bmc.2010.03.018 PC-3 3
20356752 10.1016/j.bmc.2010.03.018 UO-31 3
20356752 10.1016/j.bmc.2010.03.018 TK-10 3
20356752 10.1016/j.bmc.2010.03.018 HOP-92 3
20356752 10.1016/j.bmc.2010.03.018 NCI-H322M 3
20356752 10.1016/j.bmc.2010.03.018 NCI-H522 3
20356752 10.1016/j.bmc.2010.03.018 NCI-H226 3

Data from ChEMBL 36 via Core Engine