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Compound Detail

CHEMBL4096875

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CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096875
Phase Preclinical
Structure Type MOL
InChI Key KAKGKJLYAGMQSX-SQQVDAMQSA-N
Parent Compound CHEMBL4117790
Active Moiety CHEMBL4117790
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.79
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClF3NO
MW 383.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 8.68 7.66 2.1 2
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL4105905
 IC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 IC50 8.66 8.2667 2.2 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.66 5.66 2200.0 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 = 2.1 nM 8.68 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 2.2 nM 8.66 Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphy... 28880552
Unchecked IC50 = 2.2 nM 8.66 Inhibition of CrtN in Staphylococcus aureus NRS271 assessed as reduction in stap... 28880552
Unchecked IC50 = 8.1 nM 8.09 Inhibition of CrtN in Staphylococcus aureus USA300 LAC assessed as reduction in ... 28880552
Unchecked IC50 = 9.0 nM 8.05 Inhibition of CrtN in Staphylococcus aureus USA400 MW2 assessed as reduction in ... 28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 230.6 nM 6.64 Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri... 28880552
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2200.0 nM 5.66 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