Compound Detail

CHEMBL4075121

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CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075121
Phase	Preclinical
Structure Type	MOL
InChI Key	HYRAAEJASGQYNP-IPZCTEOASA-N
Parent Compound	CHEMBL4116022
Active Moiety	CHEMBL4116022

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.5

MW (Da)

5.43

ALogP

HBA

HBD

12.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL4105905	IC50	9.48	9.48	0.3	1
Unchecked CHEMBL612545	IC50	9.4	8.648	0.4	5
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL3813586	IC50	8.66	7.7	2.2	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.95	4.95	11300.0	1

Parameter	Value	Units	Species
AUC	1331.84	ng.hr.mL-1	Rattus norvegicus
AUC	156.46	ng.hr.mL-1	Rattus norvegicus
AUC	1362.33	ng.hr.mL-1	Rattus norvegicus
AUC	177.02	ng.hr.mL-1	Rattus norvegicus
Cmax	5752.78	nM	Rattus norvegicus
Cmax	117.53	nM	Rattus norvegicus
F	6.5	%	Rattus norvegicus
MRT	1.13	hr	Rattus norvegicus
MRT	3.28	hr	Rattus norvegicus
T1/2	2.27	hr	Rattus norvegicus
T1/2	1.7	hr	Rattus norvegicus
Tmax	0.083	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)	IC50	=	0.33	nM	9.48	Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphy...	28880552
Unchecked	IC50	=	0.4	nM	9.4	Inhibition of CrtN in Staphylococcus aureus NRS271 assessed as reduction in stap...	28880552
Unchecked	IC50	=	1.2	nM	8.92	Inhibition of CrtN in Staphylococcus aureus NF65Y assessed as reduction in staph...	28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)	IC50	=	2.2	nM	8.66	Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap...	28880552
Unchecked	IC50	=	2.2	nM	8.66	Inhibition of CrtN in Staphylococcus aureus LRSA56 assessed as reduction in stap...	28880552
Unchecked	IC50	=	6.3	nM	8.2	Inhibition of CrtN in Staphylococcus aureus USA400 MW2 assessed as reduction in ...	28880552
Unchecked	IC50	=	8.8	nM	8.06	Inhibition of CrtN in Staphylococcus aureus USA300 LAC assessed as reduction in ...	28880552
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)	IC50	=	181.3	nM	6.74	Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri...	28880552
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	11300.0	nM	4.95	Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding po...	28880552

PubMed	DOI	Target Context	# Activities
28880552	10.1021/acs.jmedchem.7b00949	Staphylococcus aureus	28
28880552	10.1021/acs.jmedchem.7b00949	Rattus norvegicus	15
28880552	10.1021/acs.jmedchem.7b00949	Unchecked	9
28880552	10.1021/acs.jmedchem.7b00949	4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)	8
28880552	10.1021/acs.jmedchem.7b00949	Blood	2
28880552	10.1021/acs.jmedchem.7b00949	No relevant target	1
28880552	10.1021/acs.jmedchem.7b00949	Voltage-gated inwardly rectifying potassium channel KCNH2	1
28880552	10.1021/acs.jmedchem.7b00949	Trichophyton rubrum	1
28880552	10.1021/acs.jmedchem.7b00949	Nannizzia gypsea	1
28880552	10.1021/acs.jmedchem.7b00949	Trichophyton verrucosum	1
28880552	10.1021/acs.jmedchem.7b00949	Trichophyton mentagrophytes	1

Data from ChEMBL 36 via Core Engine