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Compound Detail

CHEMBL534797

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O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL534797
Phase Preclinical
Structure Type MOL
InChI Key QCGAHSHQTXYFSB-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

432.9
MW (Da)
3.71
ALogP
6
HBA
2
HBD
74.6
PSA (Ų)
0.51
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 C23H21ClN6O
MW 432.92
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.99

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 6.22 5.96 600.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.21 6.0225 620.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.84 5.84 1450.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.26 5.26 5439.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.02 5.02 9496.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.87 4.87 13490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 600.0 nM 6.22 Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... 33479649
Plasmodium falciparum IC50 = 620.0 nM 6.21 Antimalarial activity: Gametocytes Plasmodium falciparum NF54 Gametocytes Stage ... -
Plasmodium falciparum IC50 = 780.0 nM 6.11 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) -
Plasmodium falciparum IC50 = 1190.0 nM 5.92 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) -
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) -
Trypanosoma brucei brucei IC50 = 1450.0 nM 5.84 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Schistosoma mansoni IC50 = 2000.0 nM 5.7 Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... 33479649
Glucose transporter IC50 = 5439.0 nM 5.26 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 9496.0 nM 5.02 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 13490.0 nM 4.87 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Plasmodium falciparum 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 3
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3832761 Plasmodium berghei 2
- 10.6019/CHEMBL3832761 HepG2 2
33479649 10.1039/D0MD00062K Schistosoma haematobium 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis variant bovis BCG 1
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine