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Compound Detail

CHEMBL1090565

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Cc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090565
Phase Preclinical
Structure Type MOL
InChI Key POMCDENCIIJKKQ-UFFVCSGVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.32
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.58
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 C18H18N4S
MW 322.44
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.24

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.71 4.71 19400.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.37 4.37 42600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 19400.0 nM 4.71 Cytotoxicity against BALB/c mouse macrophages after 48 hrs by trypan blue dye ex... 20356752
Leishmania amazonensis IC50 = 42600.0 nM 4.37 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 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 Unchecked 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