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Compound Detail

CHEMBL180671

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CCN(CC)CCCC(C)Nc1ccnc2cc(Oc3ccccc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180671
Phase Preclinical
Structure Type MOL
InChI Key ITYQJLOPXWLWNV-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
5.95
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O
MW 377.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

EC50 2 meas. best 6.94
IC50 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.94 6.755 115.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.94 6.755 115.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 274.01 ng.hr.mL-1 Mus musculus
Cmax 261.4 nM Mus musculus
T1/2 6.245 hr Homo sapiens
T1/2 4.26 hr Homo sapiens
T1/2 3.1 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 115.0 nM 6.94 Effective concentration for Plasmodium falciparum 3D7 15686903
Plasmodium falciparum IC50 = 115.0 nM 6.94 Antimalarial activity against Plasmodium falciparum 3D7 by FACS assay 20361799
Plasmodium falciparum EC50 = 267.0 nM 6.57 Effective concentration for Plasmodium falciparum W2 15686903
Plasmodium falciparum IC50 = 267.0 nM 6.57 Antimalarial activity against Plasmodium falciparum W2 by FACS assay 20361799

Literature References

PubMed DOI Target Context # Activities
20361799 10.1021/jm100057h ADMET 7
20361799 10.1021/jm100057h Cytochrome P450 3A4 4
20361799 10.1021/jm100057h Mus musculus 4
15686903 10.1016/j.bmcl.2004.12.037 Plasmodium falciparum 2
20361799 10.1021/jm100057h Plasmodium falciparum 2
20361799 10.1021/jm100057h Liver microsomes 2
20361799 10.1021/jm100057h Cytochrome P450 2B6 2
20361799 10.1021/jm100057h Cytochrome P450 2C9 2
20361799 10.1021/jm100057h Cytochrome P450 2C19 2
20361799 10.1021/jm100057h Cytochrome P450 2D6 2
20361799 10.1021/jm100057h Hepatocyte 2

Data from ChEMBL 36 via Core Engine