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Compound Detail

CHEMBL2387268

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CN1CCN(C2CCN(C(=O)CC3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387268
Phase Preclinical
Structure Type MOL
InChI Key BGLFYNLORQVKJL-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

503.7
MW (Da)
3.56
ALogP
7
HBA
0
HBD
63.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H45N3O5
MW 503.68
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness -0.08

Activity Summary

IC50 12 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.1 8.8325 0.8 12

Pharmacokinetic Data

Parameter Value Units Species
F 42.0 % Mus musculus
F 38.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.8 nM 9.1 Antimalarial activity against chloroquine sensitive Plasmodium falciparum 3D7 in... 35461019
Plasmodium falciparum IC50 = 0.8 nM 9.1 Antimalarial activity against Plasmodium falciparum 3D7 33508479
Plasmodium falciparum IC50 = 0.819 nM 9.09 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human eryt... -
Plasmodium falciparum IC50 = 0.9 nM 9.05 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 24148834
Plasmodium falciparum IC50 = 1.1 nM 8.96 Antimalarial activity against chloroquine resistant Plasmodium falciparum K1 inf... 35461019
Plasmodium falciparum IC50 = 1.1 nM 8.96 Antimalarial activity against Plasmodium falciparum K1 33508479
Plasmodium falciparum IC50 = 1.119 nM 8.95 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... -
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 23587422
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum K1 23587422
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 -
Plasmodium falciparum IC50 = 4.9 nM 8.31 Antiplasmodial activity against drug-sensitive Plasmodium falciparum 3D7 23587422
Plasmodium falciparum IC50 = 4.9 nM 8.31 Antimalarial activity against Plasmodium falciparum 3D7 -

Literature References

PubMed DOI Target Context # Activities
23587422 10.1016/j.bmcl.2013.03.067 Plasmodium falciparum 3
- 10.1039/C1MD00102G Liver microsome 3
34213340 10.1021/acs.jmedchem.1c00790 ADMET 3
- 10.1039/C1MD00102G Plasmodium falciparum 2
- 10.1039/C2MD00277A Plasmodium falciparum 2
29779669 10.1016/j.bmc.2018.05.006 Plasmodium berghei 2
35461019 10.1016/j.ejmech.2022.114361 Plasmodium falciparum 2
35461019 10.1016/j.ejmech.2022.114361 Plasmodium berghei 2
33508479 10.1016/j.ejmech.2021.113193 Plasmodium falciparum 2
33508479 10.1016/j.ejmech.2021.113193 Plasmodium berghei 2
23587422 10.1016/j.bmcl.2013.03.067 NON-PROTEIN TARGET 1
24148834 10.1016/j.bmc.2013.09.047 Plasmodium falciparum 1
29779669 10.1016/j.bmc.2018.05.006 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine