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Compound Detail

CHEMBL1093995

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CCc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093995
Phase Preclinical
Structure Type MOL
InChI Key UIGQPNLSCVMEKY-SSDVNMTOSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
4.58
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4S
MW 336.46
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.17

Activity Summary

IC50 5 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 5.09 4.945 8200.0 2
Leishmania peruviana
CHEMBL613215
 IC50 5.02 5.02 9500.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 8200.0 nM 5.09 Antileishmanial activity against Leishmania amazonensis Lma CL1 amastigotes infe... 20356752
Leishmania peruviana IC50 = 9500.0 nM 5.02 Antileishmanial activity against Leishmania peruviana MHOM/PE/LCA08 promastigote... 20356752
Leishmania braziliensis IC50 = 10500.0 nM 4.98 Antileishmanial activity against Leishmania braziliensis MHOM/PE/PER006 promasti... 20356752
Leishmania amazonensis IC50 = 15700.0 nM 4.8 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 Leishmania amazonensis 6
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 Unchecked 1
20356752 10.1016/j.bmc.2010.03.018 Leishmania braziliensis 1
20356752 10.1016/j.bmc.2010.03.018 Leishmania peruviana 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