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Compound Detail

CHEMBL3261890

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CC(C)=CCC/C(C)=C/CNCCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261890
Phase Preclinical
Structure Type MOL
InChI Key XJZQWBNCSAHKPP-AIBDDGKSSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

333.6
MW (Da)
5.50
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.44
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 C22H39NO
MW 333.56
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.70

Activity Summary

IC50 12 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 6.52 5.44 300.0 2
Escherichia coli
CHEMBL354
 IC50 6.1 5.27 800.0 2
Saccharomyces cerevisiae
CHEMBL361
 IC50 5.57 5.57 2700.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.28 3200.0 3
MCF7
CHEMBL387
 IC50 5.41 5.41 3900.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.27 5.27 5400.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.22 5.22 6000.0 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
Mycolicibacterium smegmatis IC50 = 300.0 nM 6.52 Inhibition of respiration in Mycobacterium smegmatis after 5 mins by methylene b... 24568559
Escherichia coli IC50 = 800.0 nM 6.1 Induction of collapse in deltapH in Escherichia coli inverted membrane vesicles ... 24568559
Saccharomyces cerevisiae IC50 = 2700.0 nM 5.57 Antimicrobial activity against Saccharomyces cerevisiae ATCC 208352 after 48 hrs... 24568559
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of Escherichia coli N-terminal strep-tagged MenA expressed in Escheri... 24568559
MCF7 IC50 = 3900.0 nM 5.41 Cytotoxicity against human MCF7 cells assessed as growth inhibition by MTT assay 24568559
Bacillus subtilis IC50 = 5400.0 nM 5.27 Antimicrobial activity against Bacillus subtilis subsp. subtilis ATCC 6051 after... 24568559
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of Mycobacterium smegmatis MenG using radiolabeled S-adenosylmethioni... 24568559
Plasmodium falciparum IC50 = 6000.0 nM 5.22 Antimicrobial activity against Plasmodium falciparum 3D7 by intraerythrocytic as... 24568559
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of Mycobacterium smegmatis MenA 24568559
Candida albicans IC50 = 19000.0 nM 4.72 Antimicrobial activity against Candida albicans CAI-4 24568559
Escherichia coli IC50 = 36000.0 nM 4.44 Antimicrobial activity against Escherichia coli ATCC 29425 after 3 hrs by microb... 24568559
Mycolicibacterium smegmatis IC50 = 44000.0 nM 4.36 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 5
24568559 10.1021/jm500131s Escherichia coli 3
24568559 10.1021/jm500131s Unchecked 3
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