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Compound Detail

CHEMBL3397255

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

Basic Information

ChEMBL ID CHEMBL3397255
Phase Preclinical
Structure Type MOL
InChI Key ITYMEDAKWSGUMZ-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.11
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.91
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 C14H19N3O3S
MW 309.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.97

Activity Summary

IC50 12 meas. best 5.58
EC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 5.58 5.58 2600.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.51 5.02 3100.0 5
THP-1
CHEMBL614245
 IC50 5.1 5.1 7940.0 1
H9c2
CHEMBL614576
 IC50 5.0 5.0 10000.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.93 4.93 11700.0 1
Leishmania donovani
CHEMBL367
 IC50 4.9 4.8333 12590.0 3
Trypanosoma brucei
CHEMBL612849
 IC50 4.6 4.6 25120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 2600.0 nM 5.58 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 3100.0 nM 5.51 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
Trypanosoma cruzi IC50 = 5440.0 nM 5.26 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019
THP-1 IC50 = 7940.0 nM 5.1 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019
H9c2 IC50 = 10000.0 nM 5.0 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Trypanosoma cruzi EC50 = 11700.0 nM 4.93 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316
Leishmania donovani IC50 = 12590.0 nM 4.9 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Leishmania donovani IC50 = 12590.0 nM 4.9 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB ax... 30100019
Trypanosoma cruzi IC50 = 14900.0 nM 4.83 Antitrypanosomal activity against amastigote stage of Trypanosoma cruzi Y infect... 25461316
Trypanosoma cruzi IC50 = 15850.0 nM 4.8 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Leishmania donovani IC50 = 19950.0 nM 4.7 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Trypanosoma cruzi IC50 = 19950.0 nM 4.7 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma brucei IC50 = 25120.0 nM 4.6 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019

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