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Compound Detail

CHEMBL4284550

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Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CCN5CCCC5)sc34)cc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284550
Phase Preclinical
Structure Type MOL
InChI Key XJCOOYSXARGRSC-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

493.0
MW (Da)
6.25
ALogP
6
HBA
1
HBD
50.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClFN4OS
MW 493.01
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.64

Activity Summary

EC50 4 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.55 6.55 280.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.89 5.89 1300.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.75 5.75 1800.0 1
Leishmania major
CHEMBL612879
 EC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 280.0 nM 6.55 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 30344906
Plasmodium falciparum EC50 = 1300.0 nM 5.89 Antimalarial activity against Plasmodium falciparum D6 trophozoites after 72 hrs... 30344906
Trypanosoma cruzi EC50 = 1800.0 nM 5.75 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen intracellular amast... 30344906
Leishmania major EC50 = 4100.0 nM 5.39 Antileishmanial activity against Leishmania major intracellular amastigotes harb... 30344906

Literature References

PubMed DOI Target Context # Activities
30344906 10.1021/acsmedchemlett.8b00245 Unchecked 4
30344906 10.1021/acsmedchemlett.8b00245 Trypanosoma brucei brucei 2
30344906 10.1021/acsmedchemlett.8b00245 HepG2 1
30344906 10.1021/acsmedchemlett.8b00245 Trypanosoma cruzi 1
30344906 10.1021/acsmedchemlett.8b00245 NIH3T3 1
30344906 10.1021/acsmedchemlett.8b00245 Leishmania major 1
30344906 10.1021/acsmedchemlett.8b00245 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine