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Compound Detail

CHEMBL4101749

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CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101749
Phase Preclinical
Structure Type MOL
InChI Key FVGILVJTMOEWMR-UHDJGPCESA-N
Parent Compound CHEMBL4117929
Active Moiety CHEMBL4117929
6
Targets
8
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
5.98
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.45
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 C25H25ClN2
MW 388.94
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

IC50 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
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)
CHEMBL3813586
 IC50 8.59 7.9233 2.6 3
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL4105865
 IC50 8.4 8.4 4.0 1
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3832958
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.1 1
HepG2
CHEMBL395
 IC50 4.66 4.66 21900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.g-1 Homo sapiens
CL 17000.0 mL.min-1.g-1 Homo sapiens
T1/2 1.562 hr Homo sapiens

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 = 0.4 nM 9.4 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus Mu50 assessed ... 29243920
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 2.6 nM 8.59 Inhibition of CrtN in Staphylococcus aureus Newman after 12 resistant developmen... 29243920
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 3.3 nM 8.48 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 29243920
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 4.0 nM 8.4 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 ass... 29243920
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 8.0 nM 8.1 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 ass... 29243920
Unchecked IC50 = 10.1 nM 8.0 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus NRS271 assesse... 29243920
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 200.0 nM 6.7 Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri... 29243920
HepG2 IC50 = 21900.0 nM 4.66 Cytotoxicity against human HepG2 cells after 43 hrs by Alamar blue dye-based flu... 29243920

Literature References

PubMed DOI Target Context # Activities
29243920 10.1021/acs.jmedchem.7b01300 Staphylococcus aureus 32
29243920 10.1021/acs.jmedchem.7b01300 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 13
29243920 10.1021/acs.jmedchem.7b01300 Liver 3
29243920 10.1021/acs.jmedchem.7b01300 Unchecked 1
29243920 10.1021/acs.jmedchem.7b01300 HEK293 1
29243920 10.1021/acs.jmedchem.7b01300 HepG2 1
29243920 10.1021/acs.jmedchem.7b01300 No relevant target 1
29243920 10.1021/acs.jmedchem.7b01300 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29243920 10.1021/acs.jmedchem.7b01300 Trichophyton rubrum 1
29243920 10.1021/acs.jmedchem.7b01300 Nannizzia gypsea 1
29243920 10.1021/acs.jmedchem.7b01300 Trichophyton verrucosum 1
29243920 10.1021/acs.jmedchem.7b01300 Trichophyton mentagrophytes 1

Data from ChEMBL 36 via Core Engine