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Compound Detail

CHEMBL3814424

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CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3814424
Phase Preclinical
Structure Type MOL
InChI Key UMJCCCZKGYJSIX-BJILWQEISA-N
Parent Compound CHEMBL3815231
Active Moiety CHEMBL3815231
8
Targets
14
Activities
1
Assay Types
3
PK Parameters
18
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
5.60
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.60
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 C20H19ClF3NO
MW 381.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.34

Activity Summary

IC50 14 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 9.42 8.64 0.4 4
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL4105905
 IC50 9.4 9.4 0.4 1
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3832958
 IC50 8.47 8.47 3.4 1
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL4105865
 IC50 8.26 8.26 5.5 1
Unchecked
CHEMBL612545
 IC50 8.17 8.17 6.7 1
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 6.52 6.495 300.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.43 5.43 3700.0 2
ADMET
CHEMBL612558
 IC50 4.32 4.245 47900.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 54.33 mL.min-1.kg-1 Rattus norvegicus
F 42.2 % Rattus norvegicus
T1/2 8.23 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 0.38 nM 9.42 Inhibition of staphyloxanthin pigment formation in methicillin-resistant Staphyl... 26999509
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 0.4 nM 9.4 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus Mu50 assessed ... 29243920
Staphylococcus aureus IC50 = 3.39 nM 8.47 Inhibition of staphyloxanthin pigment formation in methicillin-resistant Staphyl... 26999509
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 3.4 nM 8.47 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 ass... 29243920
Staphylococcus aureus IC50 = 3.93 nM 8.41 Inhibition of staphyloxanthin pigment formation in Staphylococcus aureus Newman ... 26999509
Staphylococcus aureus IC50 = 5.45 nM 8.26 Inhibition of staphyloxanthin pigment formation in methicillin-resistant Staphyl... 26999509
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 5.5 nM 8.26 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 ass... 29243920
Unchecked IC50 = 6.7 nM 8.17 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus NRS271 assesse... 29243920
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 300.0 nM 6.52 Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri... 29243920
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 338.8 nM 6.47 Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri... 26999509
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3710.0 nM 5.43 Inhibition of human ERG expressed in CHO cells by Qpatch-clamp method 26999509
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3700.0 nM 5.43 Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after... 29243920
ADMET IC50 = 47900.0 nM 4.32 Cytotoxicity against human WI38 cells measure after 72 hrs by SRB assay 26999509
ADMET IC50 = 67100.0 nM 4.17 Cytotoxicity against HMEC1 measure after 72 hrs by SRB assay 26999509

Literature References

PubMed DOI Target Context # Activities
26999509 10.1021/acs.jmedchem.5b01984 Staphylococcus aureus 41
26999509 10.1021/acs.jmedchem.5b01984 Rattus norvegicus 5
29243920 10.1021/acs.jmedchem.7b01300 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 4
26999509 10.1021/acs.jmedchem.5b01984 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 2
26999509 10.1021/acs.jmedchem.5b01984 ADMET 2
29243920 10.1021/acs.jmedchem.7b01300 Trichophyton mentagrophytes 1
26999509 10.1021/acs.jmedchem.5b01984 Trichophyton rubrum 1
29243920 10.1021/acs.jmedchem.7b01300 Trichophyton verrucosum 1
29243920 10.1021/acs.jmedchem.7b01300 Nannizzia gypsea 1
29243920 10.1021/acs.jmedchem.7b01300 Trichophyton rubrum 1
29243920 10.1021/acs.jmedchem.7b01300 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29243920 10.1021/acs.jmedchem.7b01300 No relevant target 1
29243920 10.1021/acs.jmedchem.7b01300 Unchecked 1
26999509 10.1021/acs.jmedchem.5b01984 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26999509 10.1021/acs.jmedchem.5b01984 Trichophyton verrucosum 1
26999509 10.1021/acs.jmedchem.5b01984 Trichophyton mentagrophytes 1
26999509 10.1021/acs.jmedchem.5b01984 Nannizzia gypsea 1
26999509 10.1021/acs.jmedchem.5b01984 No relevant target 1

Data from ChEMBL 36 via Core Engine