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Compound Detail

CHEMBL3397247

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COc1ccc2nc(NC3CCCCC3)c(S(C)(=O)=O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397247
Phase Preclinical
Structure Type MOL
InChI Key AOYUDWJCPJZXIP-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.79
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.93
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 C16H21N3O3S
MW 335.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.03

Activity Summary

IC50 12 meas. best 5.66
EC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.66 5.2 2200.0 4
Leishmania amazonensis
CHEMBL612877
 IC50 5.54 5.12 2900.0 2
Leishmania donovani
CHEMBL367
 IC50 5.2 5.1 6310.0 3
H9c2
CHEMBL614576
 IC50 5.2 5.2 6310.0 1
THP-1
CHEMBL614245
 IC50 5.0 5.0 10000.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.8 4.8 15850.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.56 4.56 27700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 2200.0 nM 5.66 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
Leishmania amazonensis IC50 = 2900.0 nM 5.54 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 3640.0 nM 5.44 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019
Leishmania donovani IC50 = 6310.0 nM 5.2 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
H9c2 IC50 = 6310.0 nM 5.2 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Leishmania donovani IC50 = 7940.0 nM 5.1 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
THP-1 IC50 = 10000.0 nM 5.0 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019
Leishmania donovani IC50 = 10000.0 nM 5.0 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB ax... 30100019
Trypanosoma cruzi IC50 = 12590.0 nM 4.9 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi IC50 = 15850.0 nM 4.8 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma brucei IC50 = 15850.0 nM 4.8 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
Leishmania amazonensis IC50 = 20200.0 nM 4.7 Antileishmanial activity against amastigote stage of Leishmania amazonensis WHOM... 25461316
Trypanosoma cruzi EC50 = 27700.0 nM 4.56 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