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Compound Detail

CHEMBL1090900

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COc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090900
Phase Preclinical
Structure Type MOL
InChI Key LAAZTRFINMWDHF-LSHDLFTRSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
4.03
ALogP
7
HBA
1
HBD
68.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O2S
MW 368.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 4 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.73 4.73 18500.0 1
Vero
CHEMBL391
 IC50 4.49 4.49 32600.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.48 4.48 33200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 18500.0 nM 4.73 Antitrypanosomal activity against Trypanosoma cruzi tulahuen C4 trypomastigotes ... 20356752
Vero IC50 = 32600.0 nM 4.49 Cytotoxicity against african green monkey Vero cells after 72 hrs by MTS assay 20356752
Leishmania amazonensis IC50 = 33200.0 nM 4.48 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