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Compound Detail

CHEMBL3261880

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CC(C)=CCC/C(C)=C/CNCCOC1C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261880
Phase Preclinical
Structure Type MOL
InChI Key WQFPRNRSNLQWLT-REZTVBANSA-N
13
Targets
20
Activities
1
Assay Types
0
PK Parameters
17
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 0.99

Activity Summary

IC50 20 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 7.16 6.715 70.0 2
Unchecked
CHEMBL612545
 IC50 6.4 5.54 400.0 3
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 6.3 5.415 500.0 4
Escherichia coli
CHEMBL354
 IC50 6.1 5.585 800.0 2
Cell membrane
CHEMBL2364031
 IC50 5.92 5.92 1200.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.62 5.62 2400.0 1
Saccharomyces cerevisiae
CHEMBL361
 IC50 5.27 5.27 5400.0 1
Undecaprenyl-diphosphatase
CHEMBL4295581
 IC50 4.68 4.68 21000.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30000.0 1
Candida albicans
CHEMBL366
 IC50 4.44 4.44 36000.0 1
Bacillus subtilis
CHEMBL359
 IC50 4.32 4.32 48000.0 1
Squalene synthase
CHEMBL3338
 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
Mycobacterium tuberculosis IC50 = 70.0 nM 7.16 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Escherichia coli N-terminal strep-tagged MenA expressed in Escheri... 24568559
Mycolicibacterium smegmatis IC50 = 500.0 nM 6.3 Inhibition of respiration in Mycobacterium smegmatis after 5 mins by methylene b... 24568559
Mycobacterium tuberculosis IC50 = 540.0 nM 6.27 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Escherichia coli IC50 = 800.0 nM 6.1 Induction of collapse in deltapH in Escherichia coli inverted membrane vesicles ... 24568559
Cell membrane IC50 = 1200.0 nM 5.92 Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... 37235809
Mycolicibacterium smegmatis IC50 = 1300.0 nM 5.89 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Plasmodium falciparum IC50 = 2400.0 nM 5.62 Antimicrobial activity against Plasmodium falciparum 3D7 by intraerythrocytic as... 24568559
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of Mycobacterium smegmatis MenA 24568559
Saccharomyces cerevisiae IC50 = 5400.0 nM 5.27 Antimicrobial activity against Saccharomyces cerevisiae ATCC 208352 after 48 hrs... 24568559
Escherichia coli IC50 = 8500.0 nM 5.07 Antimicrobial activity against Escherichia coli ATCC 29425 after 3 hrs by microb... 24568559
Mycolicibacterium smegmatis IC50 = 11000.0 nM 4.96 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Mycobacterium smegmatis MenG using radiolabeled S-adenosylmethioni... 24568559
Undecaprenyl-diphosphatase IC50 = 21000.0 nM 4.68 Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 ... 37235809
MCF7 IC50 = 30000.0 nM 4.52 Cytotoxicity against human MCF7 cells assessed as growth inhibition by MTT assay 24568559
Mycolicibacterium smegmatis IC50 = 31000.0 nM 4.51 Disruption of membrane potential in Mycobacterium smegmatis by DisC3(5) probe-ba... 24568559
Candida albicans IC50 = 36000.0 nM 4.44 Antimicrobial activity against Candida albicans CAI-4 24568559
Bacillus subtilis IC50 = 48000.0 nM 4.32 Antimicrobial activity against Bacillus subtilis subsp. subtilis ATCC 6051 after... 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 4
24568559 10.1021/jm500131s Escherichia coli 3
37235809 10.1021/acs.jmedchem.3c00398 Mycobacterium tuberculosis 3
37235809 10.1021/acs.jmedchem.3c00398 Mycolicibacterium smegmatis 3
24568559 10.1021/jm500131s Unchecked 3
24568559 10.1021/jm500131s ADMET 2
37235809 10.1021/acs.jmedchem.3c00398 Undecaprenyl-diphosphatase 1
24568559 10.1021/jm500131s Mycobacterium tuberculosis 1
37235809 10.1021/acs.jmedchem.3c00398 Cell membrane 1
24568559 10.1021/jm500131s Squalene synthase 1
24568559 10.1021/jm500131s 4,4'-diapophytoene synthase 1
24568559 10.1021/jm500131s MCF7 1
24568559 10.1021/jm500131s Plasmodium falciparum 1
24568559 10.1021/jm500131s Candida albicans 1
24568559 10.1021/jm500131s Saccharomyces cerevisiae 1
24568559 10.1021/jm500131s Bacillus subtilis 1
24568559 10.1021/jm500131s Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine