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Compound Detail

CHEMBL3397258

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COc1ccc2nc(NC3CCCCC3)c([S+](C)[O-])nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397258
Phase Preclinical
Structure Type MOL
InChI Key IRXCGQNBHHXRTJ-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.12
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.88
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 C16H21N3O2S
MW 319.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.74

Activity Summary

IC50 13 meas. best 5.6
EC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.6 5.128 2500.0 5
Leishmania amazonensis
CHEMBL612877
 IC50 5.6 5.37 2500.0 2
H9c2
CHEMBL614576
 IC50 5.3 5.3 5010.0 1
Leishmania donovani
CHEMBL367
 IC50 5.2 5.1333 6310.0 3
THP-1
CHEMBL614245
 IC50 5.0 5.0 10000.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.7 4.7 19950.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.59 4.59 25400.0 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 = 2500.0 nM 5.6 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
H9c2 IC50 = 5010.0 nM 5.3 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Leishmania donovani IC50 = 6310.0 nM 5.2 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Leishmania amazonensis IC50 = 7300.0 nM 5.14 Antileishmanial activity against amastigote stage of Leishmania amazonensis WHOM... 25461316
Trypanosoma cruzi IC50 = 7740.0 nM 5.11 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote 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 ax... 30100019
Trypanosoma cruzi IC50 = 9300.0 nM 5.03 Antitrypanosomal activity against amastigote stage of Trypanosoma cruzi Y infect... 25461316
THP-1 IC50 = 10000.0 nM 5.0 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019
Trypanosoma cruzi IC50 = 10000.0 nM 5.0 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi IC50 = 12590.0 nM 4.9 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma brucei IC50 = 19950.0 nM 4.7 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
Trypanosoma cruzi EC50 = 25400.0 nM 4.59 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