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Compound Detail

CHEMBL3828585

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CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828585
Phase Preclinical
Structure Type MOL
InChI Key KJIJROQSYYMIGX-FXRZFVDSSA-N
Parent Compound CHEMBL3828778
Active Moiety CHEMBL3828778
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
5.73
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClF3N
MW 395.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.87

Activity Summary

IC50 5 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 8.72 7.9133 1.9 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.85 5.85 1400.0 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 = 1.9 nM 8.72 Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed ... 27139780
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 1.9 nM 8.72 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 500.0 nM 6.3 Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expre... 27139780
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1400.0 nM 5.85 Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding po... 28880552
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1400.0 nM 5.85 Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding pot... 29541366

Literature References

PubMed DOI Target Context # Activities
27139780 10.1021/acs.jmedchem.6b00122 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 2
27139780 10.1021/acs.jmedchem.6b00122 No relevant target 1
28880552 10.1021/acs.jmedchem.7b00949 No relevant target 1
28880552 10.1021/acs.jmedchem.7b00949 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29541366 10.1021/acsmedchemlett.7b00501 No relevant target 1
29541366 10.1021/acsmedchemlett.7b00501 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29541366 10.1021/acsmedchemlett.7b00501 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 1

Data from ChEMBL 36 via Core Engine