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Compound Detail

CHEMBL1950465

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COc1ccc(CNCCCCCCCCCCNCc2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950465
Phase Preclinical
Structure Type MOL
InChI Key JHTLYWAAMGETQR-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
5.70
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H40N2O2
MW 412.62
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.26

Activity Summary

IC50 4 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.22 6.195 600.0 2
Leishmania donovani
CHEMBL367
 IC50 5.84 5.84 1450.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 600.0 nM 6.22 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 29223887
Plasmodium falciparum IC50 = 670.0 nM 6.17 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 29223887
Leishmania donovani IC50 = 1450.0 nM 5.84 Antileishmanial activity against Leishmania donovani S1 promastigotes after 72 h... 22248858
Trypanosoma cruzi IC50 = 2300.0 nM 5.64 Antitrypanosomal activity against Trypanosoma cruzi clone CL-Brener epimastigote... 22248858

Literature References

PubMed DOI Target Context # Activities
22248858 10.1016/j.bmcl.2011.12.101 ADMET 2
29223887 10.1016/j.ejmech.2017.11.069 Plasmodium falciparum 2
29223887 10.1016/j.ejmech.2017.11.069 Unchecked 2
22248858 10.1016/j.bmcl.2011.12.101 Trypanosoma cruzi 1
22248858 10.1016/j.bmcl.2011.12.101 Trypanosoma brucei 1
22248858 10.1016/j.bmcl.2011.12.101 Leishmania donovani 1
22248858 10.1016/j.bmcl.2011.12.101 Vero 1
29223887 10.1016/j.ejmech.2017.11.069 Toxoplasma gondii 1
29223887 10.1016/j.ejmech.2017.11.069 Vero 1

Data from ChEMBL 36 via Core Engine