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Compound Detail

CHEMBL491889

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CCN(CC)CCCCCCn1c2ccccc2c(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491889
Phase Preclinical
Structure Type MOL
InChI Key YHXSELHUXJAOLR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
5.06
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O
MW 350.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.22 5.616 596.0 5
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.46 5.46 3500.0 1
Histamine H1 receptor
CHEMBL231
 IC50 5.44 5.44 3600.0 1
ADMET
CHEMBL612558
 IC50 4.58 4.58 26400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 596.0 nM 6.22 Antimalarial activity after 72 hrs against chloroquine-resistant transporter 106... 17846138
Plasmodium falciparum IC50 = 2700.0 nM 5.57 Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... 17846138
Plasmodium falciparum IC50 = 3200.0 nM 5.5 Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... 17846138
Sodium-dependent serotonin transporter IC50 = 3500.0 nM 5.46 Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells 17846138
Plasmodium falciparum IC50 = 3656.0 nM 5.44 Antimalarial activity after 72 hrs against chloroquine-resistant transporter 106... 17846138
Histamine H1 receptor IC50 = 3600.0 nM 5.44 Displacement of [3H]pyrilamine from human histamine receptor subtype 1 expressed... 17846138
Plasmodium falciparum IC50 = 4499.0 nM 5.35 Antimalarial activity after 72 hrs against chloroquine-resistant transporter 106... 17846138
ADMET IC50 = 26400.0 nM 4.58 Cytotoxicity against C57BL/6J mouse splenocytes after 72 hrs by alamar blue assa... 17846138

Literature References

PubMed DOI Target Context # Activities
17846138 10.1128/aac.00669-07 Plasmodium falciparum 17
17846138 10.1128/aac.00669-07 ADMET 1
17846138 10.1128/aac.00669-07 Sodium-dependent dopamine transporter 1
17846138 10.1128/aac.00669-07 Sodium-dependent serotonin transporter 1
17846138 10.1128/aac.00669-07 Sodium-dependent noradrenaline transporter 1
17846138 10.1128/aac.00669-07 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine