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Compound Detail

CHEMBL5418641

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Cl.Cl.N=C(Nc1ccc2c(c1)Cc1cc(NC(=N)c3ccccn3)ccc1-2)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418641
Phase Preclinical
Structure Type MOL
InChI Key JAVBMYQOBLSHDV-UHFFFAOYSA-N
Parent Compound CHEMBL191313
Active Moiety CHEMBL191313
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.92
ALogP
4
HBA
4
HBD
97.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22Cl2N6
MW 477.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

EC50 6 meas. best 6.11
Kd 2 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 EC50 6.11 6.06 770.0 2
Trypanosoma cruzi
CHEMBL368
 EC50 6.08 5.99 840.0 2
Trypanosoma brucei
CHEMBL612849
 EC50 5.3 5.285 5000.0 2
Unchecked
CHEMBL612545
 Kd 5.01 4.95 9820.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani EC50 = 770.0 nM 6.11 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... 37729094
Trypanosoma cruzi EC50 = 840.0 nM 6.08 Antitrypanosomal activity against Trypanosoma cruzi epimastigotes CL-B5 expressi... 37729094
Leishmania donovani EC50 = 980.0 nM 6.01 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... 37729094
Trypanosoma cruzi EC50 = 1260.0 nM 5.9 Antitrypanosomal activity against Trypanosoma cruzi amastigotes CL-B5 expressing... 37729094
Trypanosoma brucei EC50 = 5000.0 nM 5.3 Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... 37729094
Trypanosoma brucei EC50 = 5400.0 nM 5.27 Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... 37729094
Unchecked Kd = 9820.0 nM 5.01 Binding affinity to biotin tagged hairpin DNA 5'-CGAATTCGTCTCCGAATTCG-3' (unknow... 37729094
Unchecked Kd = 13000.0 nM 4.89 Binding affinity to biotin tagged hairpin DNA 5'-CGCGCGCGTTTTCGCGCGCG-3' (unknow... 37729094

Literature References

PubMed DOI Target Context # Activities
37729094 10.1021/acs.jmedchem.3c00697 Unchecked 5
37729094 10.1021/acs.jmedchem.3c00697 ADMET 4
37729094 10.1021/acs.jmedchem.3c00697 Trypanosoma brucei 2
37729094 10.1021/acs.jmedchem.3c00697 Trypanosoma cruzi 2
37729094 10.1021/acs.jmedchem.3c00697 Leishmania donovani 2
37729094 10.1021/acs.jmedchem.3c00697 L929 1
37729094 10.1021/acs.jmedchem.3c00697 THP-1 1
37729094 10.1021/acs.jmedchem.3c00697 Trichomonas vaginalis 1

Data from ChEMBL 36 via Core Engine