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Compound Detail

CHEMBL526813

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O=C(Nc1ccccc1)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526813
Phase Preclinical
Structure Type MOL
InChI Key KDGAYIQHBSZFAC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.35
ALogP
5
HBA
2
HBD
63.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O2S
MW 429.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.24 5.9 570.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.0 5.785 1000.0 2
Plasmodium berghei
CHEMBL612653
 IC50 5.13 5.13 7370.0 1
HeLa
CHEMBL399
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 570.0 nM 6.24 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) -
Trypanosoma brucei brucei IC50 = 1000.0 nM 6.0 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Plasmodium falciparum IC50 = 1240.0 nM 5.91 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) -
Plasmodium falciparum IC50 = 1560.0 nM 5.81 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) -
Plasmodium falciparum IC50 = 2280.0 nM 5.64 Antimalarial activity: Gametocytes Plasmodium falciparum NF54 Gametocytes Stage ... -
Trypanosoma brucei brucei IC50 = 2720.0 nM 5.57 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Plasmodium berghei IC50 = 7370.0 nM 5.13 Antimalarial activity: Liver Stage Plasmodium berghei sporozoite Luciferase assa... -
HeLa IC50 = 7500.0 nM 5.12 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 30647879

Literature References

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

Data from ChEMBL 36 via Core Engine