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Compound Detail

CHEMBL1090899

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C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090899
Phase Preclinical
Structure Type MOL
InChI Key LTBQBNSWRQCQSG-ODCIPOBUSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.74
ALogP
7
HBA
1
HBD
68.6
PSA (Ų)
0.57
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 C18H16N4O2S
MW 352.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.81

Activity Summary

IC50 4 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.79 4.79 16300.0 1
Vero
CHEMBL391
 IC50 4.77 4.77 17000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.64 4.64 22800.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.53 4.53 29400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 16300.0 nM 4.79 Cytotoxicity against BALB/c mouse macrophages after 48 hrs by trypan blue dye ex... 20356752
Vero IC50 = 17000.0 nM 4.77 Cytotoxicity against african green monkey Vero cells after 72 hrs by MTS assay 20356752
Trypanosoma cruzi IC50 = 22800.0 nM 4.64 Antitrypanosomal activity against Trypanosoma cruzi tulahuen C4 trypomastigotes ... 20356752
Leishmania amazonensis IC50 = 29400.0 nM 4.53 Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... 20356752

Literature References

PubMed DOI Target Context # Activities
20356752 10.1016/j.bmc.2010.03.018 Unchecked 2
20356752 10.1016/j.bmc.2010.03.018 Trypanosoma cruzi 1
20356752 10.1016/j.bmc.2010.03.018 Mycobacterium tuberculosis 1
20356752 10.1016/j.bmc.2010.03.018 Leishmania amazonensis 1
20356752 10.1016/j.bmc.2010.03.018 NIH3T3 1
20356752 10.1016/j.bmc.2010.03.018 NCI-H460 1
20356752 10.1016/j.bmc.2010.03.018 DU-145 1
20356752 10.1016/j.bmc.2010.03.018 MCF7 1
20356752 10.1016/j.bmc.2010.03.018 M14 1
20356752 10.1016/j.bmc.2010.03.018 HT-29 1
20356752 10.1016/j.bmc.2010.03.018 K562 1
20356752 10.1016/j.bmc.2010.03.018 Vero 1
20356752 10.1016/j.bmc.2010.03.018 ADMET 1

Data from ChEMBL 36 via Core Engine