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Compound Detail

CHEMBL1951761

ENIGMOL
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CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951761
Name ENIGMOL
Phase Preclinical
Structure Type MOL
InChI Key CILLLUONWCSDCK-BZSNNMDCSA-N
5
Targets
9
Activities
1
Assay Types
28
PK Parameters
20
Publications
0
Known Names

Molecular Properties

301.5
MW (Da)
4.15
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.40
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 C18H39NO2
MW 301.52
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 1.14

Activity Summary

IC50 9 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.28 5.0875 5300.0 4
LNCaP
CHEMBL612518
 IC50 5.01 4.97 9700.0 2
PC-3
CHEMBL390
 IC50 4.99 4.99 10300.0 1
Plasmodium knowlesi
CHEMBL613011
 IC50 4.98 4.98 10500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.92 4.92 12100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2097.98 ng.hr.mL-1 Mus musculus
AUC 766.77 ng.hr.mL-1 Mus musculus
AUC 1797.66 ng.hr.mL-1 Mus musculus
AUC 568.06 ng.hr.mL-1 Mus musculus
AUC 15296.11 ng.hr.mL-1 Mus musculus
AUC 4344.9 ng.hr.mL-1 Mus musculus
AUC 250.86 ng.hr.mL-1 Rattus norvegicus
AUC 437.2 ng.hr.mL-1 Rattus norvegicus
CL 76.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 705.0 nM Mus musculus
Cmax 137.0 nM Mus musculus
Cmax 3300.0 nM Mus musculus
Cmax 1095.0 nM Mus musculus
Cmax 84.6 nM Rattus norvegicus
Cmax 2450.0 nM Rattus norvegicus
F 11.0 % Rattus norvegicus
T1/2 5.0 hr Mus musculus
T1/2 11.0 hr Mus musculus
T1/2 8.9 hr Mus musculus
T1/2 10.7 hr Mus musculus
T1/2 8.3 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 8.0 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5300.0 nM 5.28 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 24900369
Plasmodium falciparum IC50 = 7400.0 nM 5.13 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 24900369
Plasmodium falciparum IC50 = 9200.0 nM 5.04 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 24900369
LNCaP IC50 = 9700.0 nM 5.01 Cytotoxicity against human LNCAP cells after 24 hrs by WST-1 assay 24900327
PC-3 IC50 = 10300.0 nM 4.99 Cytotoxicity against human PC3 cells after 24 hrs by WST-1 assay 24900327
Plasmodium knowlesi IC50 = 10500.0 nM 4.98 Antimalarial activity against Plasmodium knowlesi infected in rhesus monkey RBC ... 24900369
LNCaP IC50 = 11700.0 nM 4.93 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 27190606
NON-PROTEIN TARGET IC50 = 12100.0 nM 4.92 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 27190606
Plasmodium falciparum IC50 = 12600.0 nM 4.9 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 24900369

Literature References

PubMed DOI Target Context # Activities
24900327 10.1021/ml2000164 Mus musculus 17
27190606 10.1021/acsmedchemlett.6b00113 Rattus norvegicus 10
24900369 10.1021/ml2002136 ADMET 7
24900327 10.1021/ml2000164 PC-3 5
24900369 10.1021/ml2002136 Plasma 5
27190606 10.1021/acsmedchemlett.6b00113 NON-PROTEIN TARGET 4
24900369 10.1021/ml2002136 Plasmodium falciparum 4
24900327 10.1021/ml2000164 LNCaP 3
27190606 10.1021/acsmedchemlett.6b00113 LNCaP 2
27190606 10.1021/acsmedchemlett.6b00113 Tumor 2
27190606 10.1021/acsmedchemlett.6b00113 Mus musculus 2
27190606 10.1021/acsmedchemlett.6b00113 ADMET 2
24900369 10.1021/ml2002136 Plasmodium knowlesi 1
24900369 10.1021/ml2002136 Nucleic Acid 1
24900327 10.1021/ml2000164 ADMET 1
27190606 10.1021/acsmedchemlett.6b00113 No relevant target 1
27190606 10.1021/acsmedchemlett.6b00113 Plasma 1
27190606 10.1021/acsmedchemlett.6b00113 Kidney 1
27190606 10.1021/acsmedchemlett.6b00113 Liver 1
27190606 10.1021/acsmedchemlett.6b00113 Lung 1

Data from ChEMBL 36 via Core Engine