Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL46524

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Clc1ccc2c(NCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46524
Phase Preclinical
Structure Type MOL
InChI Key HRUWSRXSOBVXEI-UHFFFAOYSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
5.20
ALogP
5
HBA
3
HBD
61.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21Cl2N5
MW 426.35
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

IC50 12 meas. best 8.92
EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.92 7.2842 1.2 12
ScN2a
CHEMBL613872
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.2 nM 8.92 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 30343191
Plasmodium falciparum IC50 = 1.2 nM 8.92 Antiprotozoal activity against chloroquine-sensitive Plasmodium falciparum D6 30343191
Plasmodium falciparum IC50 = 8.9 nM 8.05 In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... 9784111
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimalarial activity against Plasmodium falciparum D6 in vitro. 9784111
Plasmodium falciparum IC50 = 37.0 nM 7.43 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCR-... 30344903
Plasmodium falciparum IC50 = 44.0 nM 7.36 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 30344903
Plasmodium falciparum IC50 = 57.02 nM 7.24 Antimalarial activity against asexual erythrocyte stages of chloroquine-resistan... 22889556
Plasmodium falciparum IC50 = 85.65 nM 7.07 Antimalarial activity against asexual erythrocyte stages of chloroquine-sensitiv... 22889556
Plasmodium falciparum IC50 = 142.1 nM 6.85 In vitro growth inhibition of Plasmodium falciparum FcB1R 11356101
Plasmodium falciparum IC50 = 142.1 nM 6.85 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 16913719
Plasmodium falciparum IC50 = 320.0 nM 6.5 Antimicrobial activity against chloroquine-resistant Plasmodium falciparum W2 in... 25461328
ScN2a EC50 = 3000.0 nM 5.52 Inhibition of scrapie prion formation in mouse ScN2a cell line relative to contr... 16913719
Plasmodium falciparum IC50 = 20000.0 nM 4.7 Inhibition of hematin polymerization in Plasmodium falciparum 9784111

Literature References

PubMed DOI Target Context # Activities
26116178 10.1016/j.bmc.2015.06.029 Rattus norvegicus 8
9784111 10.1021/jm9803828 Mus musculus 7
11356101 10.1021/jm001096a MRC5 4
22889556 10.1016/j.ejmech.2012.07.037 MCF7 4
22889556 10.1016/j.ejmech.2012.07.037 UACC-62 4
22889556 10.1016/j.ejmech.2012.07.037 TK-10 4
16913719 10.1021/jm0602763 ScN2a 4
22889556 10.1016/j.ejmech.2012.07.037 Plasmodium falciparum 3
9784111 10.1021/jm9803828 Plasmodium falciparum 3
11356101 10.1021/jm001096a ADMET 3
26116178 10.1016/j.bmc.2015.06.029 Mus musculus 3
30344903 10.1021/acsmedchemlett.8b00222 Plasmodium falciparum 3
16913719 10.1021/jm0602763 MRC5 2
22889556 10.1016/j.ejmech.2012.07.037 No relevant target 2
30343191 10.1016/j.ejmech.2018.10.035 Plasmodium falciparum 2
16913719 10.1021/jm0602763 Plasmodium falciparum 1
25461328 10.1016/j.ejmech.2014.11.022 Plasmodium falciparum 1
11356101 10.1021/jm001096a Plasmodium falciparum 1
30344903 10.1021/acsmedchemlett.8b00222 MRC5 1
30344903 10.1021/acsmedchemlett.8b00222 Unchecked 1

Data from ChEMBL 36 via Core Engine