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Compound Detail

CHEMBL4127539

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c1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127539
Phase Preclinical
Structure Type MOL
InChI Key FVBMLPSUVONWLN-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
28
PK Parameters
14
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.94
ALogP
6
HBA
0
HBD
49.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37NO5
MW 455.60
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.03

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.89 8.3267 1.3 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1280.1 ng.hr.mL-1 Mus musculus
AUC 748.9 ng.hr.mL-1 Mus musculus
AUC 939.9 ng.hr.mL-1 Mus musculus
AUC 2997.3 ng.hr.mL-1 Mus musculus
AUC 2321.1 ng.hr.mL-1 Mus musculus
AUC 608.0 ng.hr.mL-1 Rattus norvegicus
CL 41.0 mL.min-1.g-1 Homo sapiens
Cmax 239.24 nM Mus musculus
Cmax 324.85 nM Mus musculus
Cmax 324.85 nM Mus musculus
Cmax 1332.31 nM Mus musculus
Cmax 548.73 nM Mus musculus
Cmax 298.51 nM Rattus norvegicus
F 52.0 % Rattus norvegicus
F 41.3 % Rattus norvegicus
T1/2 0.5667 hr Homo sapiens
T1/2 0.7167 hr Homo sapiens
T1/2 0.25 hr Rattus norvegicus
T1/2 0.3333 hr Rattus norvegicus
T1/2 0.8 hr Mus musculus
T1/2 1.45 hr Mus musculus
T1/2 17.0 hr Rattus norvegicus
Tmax 1.0 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 4.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.3 nM 8.89 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 29779669
Plasmodium falciparum IC50 = 8.65 nM 8.06 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... 34267877
Plasmodium falciparum IC50 = 9.38 nM 8.03 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 34267877

Literature References

PubMed DOI Target Context # Activities
29779669 10.1016/j.bmc.2018.05.006 ADMET 90
29779669 10.1016/j.bmc.2018.05.006 Mus musculus 25
34267877 10.1021/acsmedchemlett.1c00031 No relevant target 5
34267877 10.1021/acsmedchemlett.1c00031 ADMET 5
29779669 10.1016/j.bmc.2018.05.006 Plasmodium falciparum 3
29779669 10.1016/j.bmc.2018.05.006 Plasmodium berghei 2
29779669 10.1016/j.bmc.2018.05.006 Rattus norvegicus 2
29779669 10.1016/j.bmc.2018.05.006 Cytochrome P450 3A4 2
34267877 10.1021/acsmedchemlett.1c00031 Plasmodium falciparum 2
29779669 10.1016/j.bmc.2018.05.006 Cytochrome P450 1A2 1
29779669 10.1016/j.bmc.2018.05.006 Cytochrome P450 2C9 1
29779669 10.1016/j.bmc.2018.05.006 Cytochrome P450 2C19 1
29779669 10.1016/j.bmc.2018.05.006 Cytochrome P450 2D6 1
29779669 10.1016/j.bmc.2018.05.006 No relevant target 1

Data from ChEMBL 36 via Core Engine