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Compound Detail

CHEMBL3397243

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CCCCNc1nc2ccc(OC)cc2nc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397243
Phase Preclinical
Structure Type MOL
InChI Key NEJZOICBAZUUDZ-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.25
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N3O3S
MW 309.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.11

Activity Summary

IC50 13 meas. best 5.6
EC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 5.6 5.245 2500.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.44 4.946 3600.0 5
Leishmania donovani
CHEMBL367
 IC50 4.9 4.6667 12590.0 3
THP-1
CHEMBL614245
 IC50 4.9 4.9 12590.0 1
H9c2
CHEMBL614576
 IC50 4.8 4.8 15850.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.6 4.6 25120.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.41 4.41 39200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 2500.0 nM 5.6 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 3600.0 nM 5.44 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
Trypanosoma cruzi IC50 = 8860.0 nM 5.05 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019
THP-1 IC50 = 12590.0 nM 4.9 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019
Leishmania donovani IC50 = 12590.0 nM 4.9 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB ax... 30100019
Leishmania amazonensis IC50 = 12900.0 nM 4.89 Antileishmanial activity against amastigote stage of Leishmania amazonensis WHOM... 25461316
Trypanosoma cruzi IC50 = 14300.0 nM 4.84 Antitrypanosomal activity against amastigote stage of Trypanosoma cruzi Y infect... 25461316
H9c2 IC50 = 15850.0 nM 4.8 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Trypanosoma cruzi IC50 = 19950.0 nM 4.7 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi IC50 = 19950.0 nM 4.7 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Leishmania donovani IC50 = 25120.0 nM 4.6 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Trypanosoma brucei IC50 = 25120.0 nM 4.6 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
Leishmania donovani IC50 = 31620.0 nM 4.5 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Trypanosoma cruzi EC50 = 39200.0 nM 4.41 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316

Literature References

PubMed DOI Target Context # Activities
25461316 10.1016/j.ejmech.2014.11.018 ADMET 6
25461316 10.1016/j.ejmech.2014.11.018 Trypanosoma cruzi 3
30100019 10.1016/j.bmc.2018.06.033 Leishmania donovani 3
30100019 10.1016/j.bmc.2018.06.033 Trypanosoma cruzi 3
25461316 10.1016/j.ejmech.2014.11.018 Leishmania amazonensis 2
25461316 10.1016/j.ejmech.2014.11.018 Unchecked 1
30100019 10.1016/j.bmc.2018.06.033 HepG2 1
30100019 10.1016/j.bmc.2018.06.033 THP-1 1
30100019 10.1016/j.bmc.2018.06.033 H9c2 1
30100019 10.1016/j.bmc.2018.06.033 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine