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Compound Detail

CHEMBL1093872

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C=CCOc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc(OCC=C)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093872
Phase Preclinical
Structure Type MOL
InChI Key JNWKAKTVAACCHF-UVHMKAGCSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
5.91
ALogP
7
HBA
1
HBD
68.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23BrN4O2S
MW 499.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 4 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.46 5.46 3500.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.28 5.28 5300.0 1
Vero
CHEMBL391
 IC50 5.22 5.22 6000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 3500.0 nM 5.46 Cytotoxicity against BALB/c mouse macrophages after 48 hrs by trypan blue dye ex... 20356752
Leishmania amazonensis IC50 = 5300.0 nM 5.28 Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... 20356752
Vero IC50 = 6000.0 nM 5.22 Cytotoxicity against african green monkey Vero cells after 72 hrs by MTS assay 20356752
Trypanosoma cruzi IC50 = 15400.0 nM 4.81 Antitrypanosomal activity against Trypanosoma cruzi tulahuen C4 trypomastigotes ... 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