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Compound Detail

CHEMBL4176037

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OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176037
Phase Preclinical
Structure Type MOL
InChI Key ODRFYFBBBJNXAX-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
5.81
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31FN2O
MW 454.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.85

Activity Summary

IC50 5 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.0 6.615 100.0 4
Plasmodium berghei
CHEMBL612653
 IC50 5.27 5.27 5420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 100.0 nM 7.0 Antiplasmodial activity against Plasmodium falciparum D6 after 72 hrs by MSF ass... 29754074
Plasmodium falciparum IC50 = 170.0 nM 6.77 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum C235 a... 29754074
Plasmodium falciparum IC50 = 330.0 nM 6.48 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 620.0 nM 6.21 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium berghei IC50 = 5420.0 nM 5.27 Antiplasmodial activity against GFP-fused Plasmodium berghei sporozoites infecte... 29754074

Literature References

PubMed DOI Target Context # Activities
29754074 10.1016/j.ejmech.2018.04.038 Salmonella typhimurium 36
29754074 10.1016/j.ejmech.2018.04.038 Plasmodium falciparum 5
29754074 10.1016/j.ejmech.2018.04.038 Unchecked 5
29754074 10.1016/j.ejmech.2018.04.038 Plasmodium berghei 3
29754074 10.1016/j.ejmech.2018.04.038 HSP90 2
29754074 10.1016/j.ejmech.2018.04.038 Hepatocyte 1
29754074 10.1016/j.ejmech.2018.04.038 No relevant target 1

Data from ChEMBL 36 via Core Engine