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Compound Detail

CHEMBL259665

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CCOC(=O)c1ccc(C2=CN3CCC2CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259665
Phase Preclinical
Structure Type MOL
InChI Key NNXWGBRKIMLHHS-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
2.93
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
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 C16H19NO2
MW 257.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.12

Activity Summary

IC50 11 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1
Farnesyltransferase, putative
CHEMBL5223
 IC50 6.75 6.75 180.0 1
Leishmania donovani
CHEMBL367
 IC50 6.0 6.0 1000.0 1
Squalene synthase
CHEMBL3338
 IC50 5.16 5.16 7000.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.94 4.94 11600.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.8 4.8 16000.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.46 4.46 35100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 Inhibition of Trypanosoma cruzi recombinant squalene synthase 17371809
Farnesyltransferase, putative IC50 = 180.0 nM 6.75 Inhibition of Leishmania major recombinant squalene synthase expressed in Escher... 17709461
Leishmania donovani IC50 = 1000.0 nM 6.0 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amast... 17709461
Squalene synthase IC50 = 7000.0 nM 5.16 Inhibition of human recombinant squalene synthase 17371809
Squalene synthase IC50 = 7000.0 nM 5.16 Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... 17709461
Plasmodium falciparum IC50 = 11600.0 nM 4.94 Antiplasmodial activity after 48 hrs against chloroquine and pyrimethamine-resis... 17709461
Trypanosoma cruzi IC50 = 16000.0 nM 4.8 Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigotes in... 17371809
Trypanosoma cruzi IC50 = 16000.0 nM 4.8 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen ... 17709461
Trypanosoma brucei rhodesiense IC50 = 35100.0 nM 4.46 Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 bloodstrea... 17709461

Literature References

PubMed DOI Target Context # Activities
17709461 10.1128/aac.00205-07 Leishmania amazonensis 11
17371809 10.1128/aac.01454-06 Unchecked 3
17371809 10.1128/aac.01454-06 Squalene synthase 1
17371809 10.1128/aac.01454-06 Trypanosoma cruzi 1
17371809 10.1128/aac.01454-06 L6 1
17709461 10.1128/aac.00205-07 Plasmodium falciparum 1
17709461 10.1128/aac.00205-07 Trypanosoma brucei rhodesiense 1
17709461 10.1128/aac.00205-07 Trypanosoma cruzi 1
17709461 10.1128/aac.00205-07 L6 1
17709461 10.1128/aac.00205-07 Leishmania donovani 1
17709461 10.1128/aac.00205-07 Squalene synthase 1
17709461 10.1128/aac.00205-07 Farnesyltransferase, putative 1

Data from ChEMBL 36 via Core Engine