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Compound Detail

CHEMBL45843

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N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)cc3Cl)o2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45843
Phase Preclinical
Structure Type MOL
InChI Key SEUQKSILENGZBY-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
4.53
ALogP
3
HBA
6
HBD
136.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2N6O
MW 403.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.63

Activity Summary

IC50 9 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.64 6.315 230.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.54 5.555 290.0 2
Leishmania infantum
CHEMBL612848
 IC50 6.0 6.0 1010.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.99 5.615 1030.0 2
Leishmania donovani
CHEMBL367
 IC50 5.21 5.21 6200.0 1
Molecular identity unknown
CHEMBL612546
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 230.0 nM 6.64 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma cruzi IC50 = 290.0 nM 6.54 AntiTrypanosoma cruzi activity IC50 (uM) -
Leishmania infantum IC50 = 1010.0 nM 6.0 AntiLeishmania activity L. infantum (macrophages) IC50 (uM) -
Trypanosoma brucei IC50 = 1030.0 nM 5.99 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Trypanosoma brucei brucei IC50 = 1030.0 nM 5.99 Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... 30647879
Trypanosoma brucei brucei IC50 = 5700.0 nM 5.24 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Leishmania donovani IC50 = 6200.0 nM 5.21 Inhibitory activity against Leishmania donovani (amastigote) 12781196
Molecular identity unknown IC50 = 14200.0 nM 4.85 Cell toxicity was evaluated 12781196
Trypanosoma cruzi IC50 = 27000.0 nM 4.57 Inhibitory activity against Trypanosoma cruzi 12781196

Literature References

PubMed DOI Target Context # Activities
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 4
12781196 10.1016/s0960-894x(03)00319-6 Leishmania donovani 2
12781196 10.1016/s0960-894x(03)00319-6 Nucleic Acid 2
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
12781196 10.1016/s0960-894x(03)00319-6 Trypanosoma cruzi 1
12781196 10.1016/s0960-894x(03)00319-6 Molecular identity unknown 1
- 10.6019/CHEMBL3832761 MRC5 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1

Data from ChEMBL 36 via Core Engine