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Compound Detail

CHEMBL3764405

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Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764405
Phase Preclinical
Structure Type MOL
InChI Key ZFQQCJCOZGMLDR-NZQKXSOJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.57
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.55
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 C25H23N3O2
MW 397.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.14

Activity Summary

IC50 8 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 6.24 5.88 570.0 2
Unchecked
CHEMBL612545
 IC50 6.22 5.895 600.0 2
Plasmepsin I
CHEMBL4687
 IC50 5.89 5.615 1300.0 2
Cathepsin D
CHEMBL2581
 IC50 4.86 4.76 13800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 570.0 nM 6.24 Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins follow... 26670264
Unchecked IC50 = 600.0 nM 6.22 Inhibition of Plasmodium falciparum plasmepsin 4 preincubated for 30 mins follow... 26670264
Plasmepsin I IC50 = 1300.0 nM 5.89 Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins follow... 26670264
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of Plasmodium falciparum plasmepsin 4 preincubated for 30 mins follow... 26670264
Plasmepsin II IC50 = 3000.0 nM 5.52 Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins follow... 26670264
Plasmepsin I IC50 = 4600.0 nM 5.34 Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins follow... 26670264
Cathepsin D IC50 = 13800.0 nM 4.86 Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-... 26670264
Cathepsin D IC50 = 22000.0 nM 4.66 Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-... 26670264

Literature References

PubMed DOI Target Context # Activities
26670264 10.1021/acs.jmedchem.5b01558 Unchecked 3
26670264 10.1021/acs.jmedchem.5b01558 Plasmepsin II 2
26670264 10.1021/acs.jmedchem.5b01558 Plasmepsin I 2
26670264 10.1021/acs.jmedchem.5b01558 Cathepsin D 2

Data from ChEMBL 36 via Core Engine