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Compound Detail

CHEMBL2158175

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COc1ccc(N2CCN(C(=O)Nc3cnc4cc(C)ccn4c3=O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2158175
Phase Preclinical
Structure Type MOL
InChI Key XAUXPOFXXDQNFN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
2.37
ALogP
6
HBA
1
HBD
79.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O3
MW 393.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19000.0 nM 4.72 Inhibition of recombinant Plasmodium falciparum falcipain 2 incubated with compo... 23040894

Literature References

PubMed DOI Target Context # Activities
23040894 10.1016/j.bmc.2012.09.008 Unchecked 2

Data from ChEMBL 36 via Core Engine