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Compound Detail

CHEMBL3219153

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COc1cc(NC(C)CCCNc2ccnc3cc(Cl)ccc23)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3219153
Phase Preclinical
Structure Type MOL
InChI Key XGGLHZNSHPBQNK-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
6.14
ALogP
5
HBA
2
HBD
59.1
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 C24H25ClN4O
MW 420.94
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 7.1
Kd 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.1 6.7067 80.0 9
Heme
CHEMBL4651321
 Kd 5.36 5.36 4340.0 1
No relevant target
CHEMBL2362975
 Kd 5.29 5.29 5190.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum 3D7 25461328
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antimicrobial activity against Plasmodium falciparum Dd2 25461328
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antimicrobial activity against chloroquine-resistant Plasmodium falciparum K1 25461328
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... 25913864
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antiplasmodial activity against CQ-resistant Plasmodium falciparum K1 25593097
Plasmodium falciparum IC50 = 580.0 nM 6.24 Antimalarial activity against Plasmodium falciparum Dd2 assessed as inhibition o... 25913864
Plasmodium falciparum IC50 = 580.0 nM 6.24 Antiplasmodial activity against CQ-resistant Plasmodium falciparum Dd2 25593097
Plasmodium falciparum IC50 = 640.0 nM 6.19 Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... 25913864
Plasmodium falciparum IC50 = 640.0 nM 6.19 Antiplasmodial activity against CQ-sensitive Plasmodium falciparum 3D7 25593097
Heme Kd = 4340.0 nM 5.36 Binding affinity to heme (unknown origin) by differential spectroscopy -
No relevant target Kd = 5190.0 nM 5.29 Iron chelating activity of the compound assessed as reduction of Fe(2)-TPTZ comp... -
Radical scavenging activity IC50 = 23000.0 nM 4.64 Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C3MD00019B Heme 3
- 10.1039/C3MD00019B NON-PROTEIN TARGET 3
25461328 10.1016/j.ejmech.2014.11.022 Plasmodium falciparum 3
25913864 10.1016/j.bmc.2015.04.017 Plasmodium falciparum 3
25593097 10.1016/j.bmc.2014.12.018 Plasmodium falciparum 3
- 10.1039/C3MD00019B Radical scavenging activity 2
- 10.1039/C3MD00019B No relevant target 1
- 10.1039/C3MD00019B ADMET 1

Data from ChEMBL 36 via Core Engine