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Compound Detail

CHEMBL3261883

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CC(C)=CCC/C(C)=C/CNCCCOC1C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261883
Phase Preclinical
Structure Type MOL
InChI Key VAZSUDZWELTYLG-QGMBQPNBSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

345.6
MW (Da)
5.50
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H39NO
MW 345.57
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.01

Activity Summary

IC50 10 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.96 5.565 1100.0 2
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.62 5.62 2400.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.32 4.81 4800.0 2
Saccharomyces cerevisiae
CHEMBL361
 IC50 5.11 5.11 7800.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.06 5.06 8700.0 1
MCF7
CHEMBL387
 IC50 5.01 5.01 9800.0 1
Candida albicans
CHEMBL366
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 1100.0 nM 5.96 Induction of collapse in deltapH in Escherichia coli inverted membrane vesicles ... 24568559
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Escherichia coli N-terminal strep-tagged MenA expressed in Escheri... 24568559
Plasmodium falciparum IC50 = 2400.0 nM 5.62 Antimicrobial activity against Plasmodium falciparum 3D7 by intraerythrocytic as... 24568559
Mycolicibacterium smegmatis IC50 = 4800.0 nM 5.32 Inhibition of respiration in Mycobacterium smegmatis after 5 mins by methylene b... 24568559
Escherichia coli IC50 = 6700.0 nM 5.17 Antimicrobial activity against Escherichia coli ATCC 29425 after 3 hrs by microb... 24568559
Saccharomyces cerevisiae IC50 = 7800.0 nM 5.11 Antimicrobial activity against Saccharomyces cerevisiae ATCC 208352 after 48 hrs... 24568559
Bacillus subtilis IC50 = 8700.0 nM 5.06 Antimicrobial activity against Bacillus subtilis subsp. subtilis ATCC 6051 after... 24568559
MCF7 IC50 = 9800.0 nM 5.01 Cytotoxicity against human MCF7 cells assessed as growth inhibition by MTT assay 24568559
Candida albicans IC50 = 19000.0 nM 4.72 Antimicrobial activity against Candida albicans CAI-4 24568559
Mycolicibacterium smegmatis IC50 = 50000.0 nM 4.3 Disruption of membrane potential in Mycobacterium smegmatis by DisC3(5) probe-ba... 24568559

Literature References

PubMed DOI Target Context # Activities
24568559 10.1021/jm500131s Mycolicibacterium smegmatis 3
24568559 10.1021/jm500131s Unchecked 3
24568559 10.1021/jm500131s Escherichia coli 2
24568559 10.1021/jm500131s Mycobacterium tuberculosis 1
24568559 10.1021/jm500131s Staphylococcus aureus 1
24568559 10.1021/jm500131s Bacillus subtilis 1
24568559 10.1021/jm500131s Saccharomyces cerevisiae 1
24568559 10.1021/jm500131s Candida albicans 1
24568559 10.1021/jm500131s Plasmodium falciparum 1
24568559 10.1021/jm500131s MCF7 1

Data from ChEMBL 36 via Core Engine