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Compound Detail

CHEMBL3397256

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CCCCNc1nc2cc(Cl)ccc2nc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397256
Phase Preclinical
Structure Type MOL
InChI Key LGUJGUQSDHGMOC-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
2.90
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.86
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 C13H16ClN3O2S
MW 313.81
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 6.02
EC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.02 5.44 960.0 4
Leishmania amazonensis
CHEMBL612877
 IC50 5.85 5.85 1400.0 1
Leishmania donovani
CHEMBL367
 IC50 5.5 5.2333 3160.0 3
THP-1
CHEMBL614245
 IC50 5.3 5.3 5010.0 1
H9c2
CHEMBL614576
 IC50 5.3 5.3 5010.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.2 5.2 6310.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 960.0 nM 6.02 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019
Leishmania amazonensis IC50 = 1400.0 nM 5.85 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 2300.0 nM 5.64 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
Leishmania donovani IC50 = 3160.0 nM 5.5 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB ax... 30100019
THP-1 IC50 = 5010.0 nM 5.3 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019
H9c2 IC50 = 5010.0 nM 5.3 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Trypanosoma brucei IC50 = 6310.0 nM 5.2 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
Leishmania donovani IC50 = 7940.0 nM 5.1 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Leishmania donovani IC50 = 7940.0 nM 5.1 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Trypanosoma cruzi IC50 = 7940.0 nM 5.1 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi EC50 = 9000.0 nM 5.05 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316
Trypanosoma cruzi IC50 = 10000.0 nM 5.0 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019

Literature References

PubMed DOI Target Context # Activities
25461316 10.1016/j.ejmech.2014.11.018 ADMET 5
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 Trypanosoma cruzi 2
25461316 10.1016/j.ejmech.2014.11.018 Leishmania amazonensis 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