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Compound Detail

CHEMBL4077944

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CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077944
Phase Preclinical
Structure Type MOL
InChI Key DPEOQNFPYNQYGD-LLHRVUEDSA-N
Parent Compound CHEMBL4116064
Active Moiety CHEMBL4116064
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
6.38
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30ClNO
MW 432.01
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.17

Activity Summary

IC50 8 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL4105905
 IC50 9.44 9.44 0.4 1
Unchecked
CHEMBL612545
 IC50 9.0 8.534 1.0 5
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 8.52 7.635 3.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 0.36 nM 9.44 Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphy... 28880552
Unchecked IC50 = 1.0 nM 9.0 Inhibition of CrtN in Staphylococcus aureus NF65Y assessed as reduction in staph... 28880552
Unchecked IC50 = 1.3 nM 8.89 Inhibition of CrtN in Staphylococcus aureus NRS271 assessed as reduction in stap... 28880552
Unchecked IC50 = 1.7 nM 8.77 Inhibition of CrtN in Staphylococcus aureus LRSA56 assessed as reduction in stap... 28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 3.0 nM 8.52 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 28880552
Unchecked IC50 = 7.4 nM 8.13 Inhibition of CrtN in Staphylococcus aureus USA400 MW2 assessed as reduction in ... 28880552
Unchecked IC50 = 13.1 nM 7.88 Inhibition of CrtN in Staphylococcus aureus USA300 LAC assessed as reduction in ... 28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 179.6 nM 6.75 Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri... 28880552

Literature References

PubMed DOI Target Context # Activities
28880552 10.1021/acs.jmedchem.7b00949 Staphylococcus aureus 30
28880552 10.1021/acs.jmedchem.7b00949 Unchecked 9
28880552 10.1021/acs.jmedchem.7b00949 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 8
28880552 10.1021/acs.jmedchem.7b00949 Blood 2
28880552 10.1021/acs.jmedchem.7b00949 No relevant target 1
28880552 10.1021/acs.jmedchem.7b00949 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28880552 10.1021/acs.jmedchem.7b00949 Trichophyton rubrum 1
28880552 10.1021/acs.jmedchem.7b00949 Nannizzia gypsea 1
28880552 10.1021/acs.jmedchem.7b00949 Trichophyton verrucosum 1
28880552 10.1021/acs.jmedchem.7b00949 Trichophyton mentagrophytes 1

Data from ChEMBL 36 via Core Engine