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Compound Detail

CHEMBL3109520

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COc1ccc(C2(c3cccc(-c4cccnc4)c3)NC(=N)N(C3CCCCC3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109520
Phase Preclinical
Structure Type MOL
InChI Key IJSKTUPILCNGRO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.70
ALogP
4
HBA
2
HBD
78.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O2
MW 440.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.52

Activity Summary

IC50 8 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 8.16 8.155 7.0 2
Plasmepsin 4
CHEMBL3988607
 IC50 8.15 8.15 7.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.22 6.22 595.0 1
Cathepsin E
CHEMBL3092
 IC50 5.4 5.4 4010.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.15 5.15 7150.0 2
Cathepsin D
CHEMBL2581
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 6.97 nM 8.16 Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm ... -
Plasmepsin II IC50 = 7.0 nM 8.15 Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm ... -
Plasmepsin 4 IC50 = 7.0 nM 8.15 Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm ... -
Plasmodium falciparum IC50 = 595.0 nM 6.22 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 24900778
Cathepsin E IC50 = 4010.0 nM 5.4 Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE... -
Beta-secretase 1 IC50 = 7150.0 nM 5.15 Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE... -
Beta-secretase 1 IC50 = 7150.0 nM 5.15 Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE... -
Cathepsin D IC50 = 14900.0 nM 4.83 Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE... -

Literature References

PubMed DOI Target Context # Activities
24900778 10.1021/ml400412x Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine