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Compound Detail

CHEMBL1950475

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COc1cc(CNCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950475
Phase Preclinical
Structure Type MOL
InChI Key RMFAOUFPBXLEQO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

526.7
MW (Da)
6.13
ALogP
6
HBA
2
HBD
61.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38N2O4
MW 526.68
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.32

Activity Summary

IC50 8 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.72 6.72 190.0 1
Leishmania donovani
CHEMBL367
 IC50 6.64 6.64 230.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.38 6.355 420.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.09 6.09 810.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 5.82 5.82 1530.0 1
Vero
CHEMBL391
 IC50 5.18 5.18 6650.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 190.0 nM 6.72 Antitrypanosomal activity against Trypanosoma brucei MITat 427 clone 221a trypom... 22248858
Leishmania donovani IC50 = 230.0 nM 6.64 Antileishmanial activity against Leishmania donovani S1 promastigotes after 72 h... 22248858
Plasmodium falciparum IC50 = 420.0 nM 6.38 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 29223887
Plasmodium falciparum IC50 = 470.0 nM 6.33 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 29223887
Trypanosoma cruzi IC50 = 810.0 nM 6.09 Antitrypanosomal activity against Trypanosoma cruzi clone CL-Brener epimastigote... 22248858
Toxoplasma gondii IC50 = 1530.0 nM 5.82 Antiparasitic activity against Toxoplasma gondii RH infected in HFF treated at 4... 29223887
Vero IC50 = 6650.0 nM 5.18 Cytotoxicity against african green monkey Vero cells after 48 hrs by neutral red... 22248858
Vero IC50 = 6650.0 nM 5.18 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 29223887

Literature References

PubMed DOI Target Context # Activities
29223887 10.1016/j.ejmech.2017.11.069 Unchecked 4
22248858 10.1016/j.bmcl.2011.12.101 ADMET 3
29223887 10.1016/j.ejmech.2017.11.069 Plasmodium falciparum 2
29223887 10.1016/j.ejmech.2017.11.069 Toxoplasma gondii 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 Vero 1
29223887 10.1016/j.ejmech.2017.11.069 HFF 1

Data from ChEMBL 36 via Core Engine