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

CHEMBL4064940

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

Basic Information

ChEMBL ID CHEMBL4064940
Phase Preclinical
Structure Type MOL
InChI Key GCSGNRQFRNFANE-GZOLSCHFSA-N
Parent Compound CHEMBL4117655
Active Moiety CHEMBL4117655
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
5.82
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClNO
MW 405.97
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL4105905
 IC50 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 IC50 8.7 8.2533 2.0 3
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 8.42 7.545 3.8 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.49 4.49 32100.0 1

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 = 1.3 nM 8.89 Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphy... 28880552
Unchecked IC50 = 2.0 nM 8.7 Inhibition of CrtN in Staphylococcus aureus NRS271 assessed as reduction in stap... 28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 3.8 nM 8.42 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 28880552
Unchecked IC50 = 9.2 nM 8.04 Inhibition of CrtN in Staphylococcus aureus USA400 MW2 assessed as reduction in ... 28880552
Unchecked IC50 = 9.5 nM 8.02 Inhibition of CrtN in Staphylococcus aureus USA300 LAC assessed as reduction in ... 28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 213.2 nM 6.67 Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri... 28880552
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 32100.0 nM 4.49 Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding po... 28880552

Literature References

PubMed DOI Target Context # Activities
28880552 10.1021/acs.jmedchem.7b00949 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 3
28880552 10.1021/acs.jmedchem.7b00949 Unchecked 3
28880552 10.1021/acs.jmedchem.7b00949 No relevant target 1
28880552 10.1021/acs.jmedchem.7b00949 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine