Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3261881

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=CCC/C(C)=C/COCCNC1C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261881
Phase Preclinical
Structure Type MOL
InChI Key FVZPGVBNMYKFPJ-REZTVBANSA-N
10
Targets
18
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
5.11
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.47
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 C22H37NO
MW 331.54
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.96

Activity Summary

IC50 18 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 6.0 5.445 1000.0 2
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.89 5.72 1300.0 2
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.55 5.55 2800.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.14 4.675 7300.0 4
Cell membrane
CHEMBL2364031
 IC50 4.26 4.26 55000.0 1
Undecaprenyl-diphosphatase
CHEMBL4295581
 IC50 4.04 4.04 91000.0 1
Squalene synthase
CHEMBL3338
 IC50 4.0 4.0 100000.0 1
Saccharomyces cerevisiae
CHEMBL361
 IC50 4.0 4.0 100000.0 1
4,4'-diapophytoene synthase
CHEMBL5440
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 1000.0 nM 6.0 Induction of collapse in deltapH in Escherichia coli inverted membrane vesicles ... 24568559
Mycobacterium tuberculosis IC50 = 1300.0 nM 5.89 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of Escherichia coli N-terminal strep-tagged MenA expressed in Escheri... 24568559
Plasmodium falciparum IC50 = 2800.0 nM 5.55 Antimicrobial activity against Plasmodium falciparum 3D7 by intraerythrocytic as... 24568559
Mycobacterium tuberculosis IC50 = 2800.0 nM 5.55 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Mycolicibacterium smegmatis IC50 = 7300.0 nM 5.14 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Mycolicibacterium smegmatis IC50 = 9800.0 nM 5.01 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Escherichia coli IC50 = 13000.0 nM 4.89 Antimicrobial activity against Escherichia coli ATCC 29425 after 3 hrs by microb... 24568559
Mycolicibacterium smegmatis IC50 = 36000.0 nM 4.44 Inhibition of respiration in Mycobacterium smegmatis after 5 mins by methylene b... 24568559
Cell membrane IC50 = 55000.0 nM 4.26 Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... 37235809
Mycolicibacterium smegmatis IC50 = 78000.0 nM 4.11 Disruption of membrane potential in Mycobacterium smegmatis by DisC3(5) probe-ba... 24568559
Undecaprenyl-diphosphatase IC50 = 91000.0 nM 4.04 Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 ... 37235809
Saccharomyces cerevisiae IC50 = 100000.0 nM 4.0 Antimicrobial activity against Saccharomyces cerevisiae ATCC 208352 after 48 hrs... 24568559
4,4'-diapophytoene synthase IC50 = 100000.0 nM 4.0 Inhibition of Staphylococcus aureus CrtM 24568559
Squalene synthase IC50 = 100000.0 nM 4.0 Inhibition of human SQS 24568559

Literature References

PubMed DOI Target Context # Activities
24568559 10.1021/jm500131s Mycolicibacterium smegmatis 3
24568559 10.1021/jm500131s Unchecked 3
37235809 10.1021/acs.jmedchem.3c00398 Mycolicibacterium smegmatis 3
37235809 10.1021/acs.jmedchem.3c00398 Mycobacterium tuberculosis 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
24568559 10.1021/jm500131s 4,4'-diapophytoene synthase 1
24568559 10.1021/jm500131s Squalene synthase 1
37235809 10.1021/acs.jmedchem.3c00398 Cell membrane 1
37235809 10.1021/acs.jmedchem.3c00398 Undecaprenyl-diphosphatase 1

Data from ChEMBL 36 via Core Engine