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Compound Detail

CHEMBL1950469

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c1ccc(COc2ccc(CNCCCCCCCCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950469
Phase Preclinical
Structure Type MOL
InChI Key FLFYOVZBXIRXQE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

564.8
MW (Da)
8.84
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H48N2O2
MW 564.81
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.33

Activity Summary

IC50 4 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.21 6.21 620.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.61 5.535 2470.0 2
Leishmania donovani
CHEMBL367
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 620.0 nM 6.21 Antitrypanosomal activity against Trypanosoma brucei MITat 427 clone 221a trypom... 22248858
Plasmodium falciparum IC50 = 2470.0 nM 5.61 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 29223887
Plasmodium falciparum IC50 = 3500.0 nM 5.46 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 29223887
Leishmania donovani IC50 = 4600.0 nM 5.34 Antileishmanial activity against Leishmania donovani S1 promastigotes after 72 h... 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