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Compound Detail

CHEMBL4780415

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CCC(O)CC#Cc1cc(Cl)cn2c([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780415
Phase Preclinical
Structure Type MOL
InChI Key JWDYROHVLUBJPX-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
3.38
ALogP
7
HBA
1
HBD
114.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN3O5S
MW 447.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

EC50 7 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.18 6.96 66.3 3
Leishmania donovani
CHEMBL367
 EC50 6.4 5.6025 400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 66.3 nM 7.18 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 32652409
Trypanosoma brucei brucei EC50 = 100.0 nM 7.0 Antileishmanial activity against Trypanosoma brucei brucei AnTat 1.9 measured af... 32652409
Trypanosoma brucei brucei EC50 = 200.0 nM 6.7 Antitrypanosomal activity against bloodstream form of wild type Trypanosoma bruc... 32652409
Leishmania donovani EC50 = 400.0 nM 6.4 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32652409
Leishmania donovani EC50 = 1600.0 nM 5.8 Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... 32652409
Leishmania donovani EC50 = 7300.0 nM 5.14 Antileishmanial activity against wild type Leishmania donovani BOB (MHOM/SD/62/1... 32652409
Leishmania donovani EC50 = 8500.0 nM 5.07 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 Leishmania donovani 4
32652409 10.1016/j.ejmech.2020.112558 Trypanosoma brucei brucei 3
32652409 10.1016/j.ejmech.2020.112558 Unchecked 2
32652409 10.1016/j.ejmech.2020.112558 HepG2 1
32652409 10.1016/j.ejmech.2020.112558 No relevant target 1

Data from ChEMBL 36 via Core Engine