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Compound Detail

CHEMBL4787217

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O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(C#CCCO)cc(Cl)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787217
Phase Preclinical
Structure Type MOL
InChI Key HKWIKOKCHZCBBN-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
2.60
ALogP
7
HBA
1
HBD
114.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClN3O5S
MW 419.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.36

Activity Summary

EC50 8 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.58 7.2167 26.5 3
Leishmania donovani
CHEMBL367
 EC50 6.3 5.1775 500.0 4
Trypanosoma cruzi
CHEMBL368
 EC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1433.05 ng.hr.mL-1 Mus musculus
CL 2.44 ml/hr Mus musculus
Cmax 938.43 nM Mus musculus
T1/2 0.2667 hr Mus musculus
T1/2 10.01 hr Mus musculus
Tmax 0.83 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 26.5 nM 7.58 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 32652409
Trypanosoma brucei brucei EC50 = 70.0 nM 7.16 Antileishmanial activity against Trypanosoma brucei brucei AnTat 1.9 measured af... 32652409
Trypanosoma brucei brucei EC50 = 124.3 nM 6.91 Antitrypanosomal activity against bloodstream form of wild type Trypanosoma bruc... 32652409
Leishmania donovani EC50 = 500.0 nM 6.3 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32652409
Trypanosoma cruzi EC50 = 1200.0 nM 5.92 Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes infected in ... 32652409
Leishmania donovani EC50 = 7400.0 nM 5.13 Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... 32652409
Leishmania donovani EC50 = 21400.0 nM 4.67 Antileishmanial activity against wild type Leishmania donovani BOB (MHOM/SD/62/1... 32652409
Leishmania donovani EC50 = 24500.0 nM 4.61 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32652409

Literature References

PubMed DOI Target Context # Activities
32652409 10.1016/j.ejmech.2020.112558 ADMET 9
32652409 10.1016/j.ejmech.2020.112558 Leishmania donovani 4
32652409 10.1016/j.ejmech.2020.112558 Trypanosoma brucei brucei 3
32652409 10.1016/j.ejmech.2020.112558 HepG2 2
32652409 10.1016/j.ejmech.2020.112558 Unchecked 2
32652409 10.1016/j.ejmech.2020.112558 No relevant target 2
32652409 10.1016/j.ejmech.2020.112558 Trypanosoma cruzi 1
32652409 10.1016/j.ejmech.2020.112558 THP-1 1
32652409 10.1016/j.ejmech.2020.112558 Albumin 1

Data from ChEMBL 36 via Core Engine