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Compound Detail

CHEMBL474899

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Cc1nc(-c2ccccn2)nc(N2CCC(Cc3ccccc3)C2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474899
Phase Preclinical
Structure Type MOL
InChI Key AULZAOYATYMWMK-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

364.9
MW (Da)
4.57
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN4
MW 364.88
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.41

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 7.52 6.44 30.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 6.01 6.01 970.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.51 5.51 3100.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.39 5.39 4030.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.25 5.215 5620.0 2
Leishmania major
CHEMBL612879
 IC50 5.05 5.05 8960.0 1
L6
CHEMBL614793
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 30.0 nM 7.52 AntiLeishmania activity L. donovani (axenic) IC50 (uM) -
Leishmania donovani IC50 = 380.0 nM 6.42 Antileishmanial activity against Leishmania donovani 19091562
Trypanosoma cruzi IC50 = 970.0 nM 6.01 AntiTrypanosoma cruzi activity IC50 (uM) -
Plasmodium falciparum IC50 = 3100.0 nM 5.51 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 19091562
Leishmania infantum IC50 = 4030.0 nM 5.39 AntiLeishmania activity L. infantum (macrophages) IC50 (uM) -
Leishmania donovani IC50 = 4200.0 nM 5.38 AntiLeishmania activity L. donovani (macrophages) IC50 (uM) -
Trypanosoma brucei IC50 = 5620.0 nM 5.25 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei IC50 = 6610.0 nM 5.18 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Leishmania major IC50 = 8960.0 nM 5.05 AntiLeishmania activity L. major IC50 (uM) -
L6 IC50 = 88000.0 nM 4.06 Cytotoxicity against rat L6 cells 19091562

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
- 10.6019/CHEMBL3832761 Leishmania donovani 2
- 10.6019/CHEMBL4513149 HEK293 1
19091562 10.1016/j.bmcl.2008.11.098 L6 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL3832761 Leishmania 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3832761 Leishmania major 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 MRC5 1
- 10.6019/CHEMBL3832761 L6 1
19091562 10.1016/j.bmcl.2008.11.098 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine