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Compound Detail

CHEMBL3261884

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CC(C)=CCC/C(C)=C/C[N+](C)(C)CCOC1C2CC3CC(C2)CC1C3.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261884
Phase Preclinical
Structure Type MOL
InChI Key SRUKBDOKZCWHSB-MYHMWQFYSA-M
Parent Compound CHEMBL3306874
Active Moiety CHEMBL3306874
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

360.6
MW (Da)
5.60
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H42INO
MW 487.51
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 1.20

Activity Summary

IC50 10 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.8 6.8 160.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 6.3 5.295 500.0 2
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.19 5.19 6500.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.07 5.07 8600.0 1
Escherichia coli
CHEMBL354
 IC50 4.75 4.435 18000.0 2
Saccharomyces cerevisiae
CHEMBL361
 IC50 4.51 4.51 31000.0 1
Candida albicans
CHEMBL366
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 160.0 nM 6.8 Antimicrobial activity against Plasmodium falciparum 3D7 by intraerythrocytic as... 24568559
Mycolicibacterium smegmatis IC50 = 500.0 nM 6.3 Inhibition of respiration in Mycobacterium smegmatis after 5 mins by methylene b... 24568559
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Escherichia coli N-terminal strep-tagged MenA expressed in Escheri... 24568559
MCF7 IC50 = 6500.0 nM 5.19 Cytotoxicity against human MCF7 cells assessed as growth inhibition by MTT assay 24568559
Bacillus subtilis IC50 = 8600.0 nM 5.07 Antimicrobial activity against Bacillus subtilis subsp. subtilis ATCC 6051 after... 24568559
Escherichia coli IC50 = 18000.0 nM 4.75 Induction of collapse in deltapH in Escherichia coli inverted membrane vesicles ... 24568559
Saccharomyces cerevisiae IC50 = 31000.0 nM 4.51 Antimicrobial activity against Saccharomyces cerevisiae ATCC 208352 after 48 hrs... 24568559
Candida albicans IC50 = 37000.0 nM 4.43 Antimicrobial activity against Candida albicans CAI-4 24568559
Mycolicibacterium smegmatis IC50 = 51000.0 nM 4.29 Disruption of membrane potential in Mycobacterium smegmatis by DisC3(5) probe-ba... 24568559
Escherichia coli IC50 = 76000.0 nM 4.12 Antimicrobial activity against Escherichia coli ATCC 29425 after 3 hrs by microb... 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