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Compound Detail

CHEMBL1950473

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COc1ccc(CNCCCCCCCCNCc2ccc(OC)c(O)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950473
Phase Preclinical
Structure Type MOL
InChI Key NECSKTHREYMJLH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
4.34
ALogP
6
HBA
4
HBD
83.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36N2O4
MW 416.56
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.03

Activity Summary

IC50 4 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.32 5.29 4800.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 5.26 5.26 5500.0 1
Leishmania donovani
CHEMBL367
 IC50 4.35 4.35 44410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4800.0 nM 5.32 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 29223887
Trypanosoma brucei IC50 = 5500.0 nM 5.26 Antitrypanosomal activity against Trypanosoma brucei MITat 427 clone 221a trypom... 22248858
Plasmodium falciparum IC50 = 5520.0 nM 5.26 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 29223887
Leishmania donovani IC50 = 44410.0 nM 4.35 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