Compound Detail

CHEMBL3417243

ALS-8112

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Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2F)c(=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3417243
Name	ALS-8112
Phase	Preclinical
Structure Type	MOL
InChI Key	AWSRKKBIPSQHOJ-IBCQBUCCSA-N

Als-8112

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.7

MW (Da)

-0.98

ALogP

HBA

HBD

110.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

EC50 7 meas. best 7.05

IC50 1 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human orthopneumovirus CHEMBL613127	EC50	7.05	6.315	90.0	4
Respiratory syncytial virus CHEMBL612679	EC50	6.82	6.82	150.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.04	6.04	920.0	1
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1
Human respirovirus 3 CHEMBL613126	EC50	5.89	5.89	1300.0	1

Parameter	Value	Units	Species
AUC	2980.0	ng.hr.mL-1	Macaca fascicularis
AUC	2667.0	ng.hr.mL-1	Rattus norvegicus
AUC	3226.0	ng.hr.mL-1	Mesocricetus auratus
AUC	85.1	ng.hr.mL-1	Macaca fascicularis
CL	28.0	mL.min-1.kg-1	Macaca fascicularis
CL	31.8	mL.min-1.kg-1	Rattus norvegicus
CL	28.6	mL.min-1.kg-1	Mesocricetus auratus
Cmax	127.01	nM	Macaca fascicularis
F	2.86	%	Macaca fascicularis
T1/2	5.44	hr	Macaca fascicularis
T1/2	6.01	hr	Rattus norvegicus
T1/2	3.98	hr	Mesocricetus auratus
T1/2	1.28	hr	Macaca fascicularis
Tmax	1.5	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human orthopneumovirus	EC50	=	90.0	nM	7.05	Antiviral activity against RSV type A	30411898
Human orthopneumovirus	EC50	=	90.0	nM	7.05	Antiviral activity against RSV type B	30411898
Respiratory syncytial virus	EC50	=	150.0	nM	6.82	Antiviral activity against Respiratory syncytial virus subgenomic replicon syste...	25667954
NON-PROTEIN TARGET	EC50	=	920.0	nM	6.04	Antiviral activity against RSV A2 infected in human Hep2 cells assessed as prote...	25978965
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of RSV A2 RNA-dependent RNA polymerase expressed in human Hep2 cells ...	25978965
Human respirovirus 3	EC50	=	1300.0	nM	5.89	Antiviral activity against Human parainfluenza virus 3	30411898
Human orthopneumovirus	EC50	=	2600.0	nM	5.58	Antiviral activity against Respiratory syncytial virus A strain Long infected in...	32143992
Human orthopneumovirus	EC50	=	2600.0	nM	5.58	Antiviral activity against Respiratory syncytial virus B infected in Hep2 cells ...	32143992

PubMed	DOI	Target Context	# Activities
25667954	10.1021/jm5017279	Cynomolgus monkey	10
25667954	10.1021/jm5017279	ADMET	9
25667954	10.1021/jm5017279	Rattus norvegicus	5
25667954	10.1021/jm5017279	Syrian golden hamster	5
32143992	10.1016/j.bmc.2020.115401	Human orthopneumovirus	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
30411898	10.1021/acs.jmedchem.8b01361	Human orthopneumovirus	2
25667954	10.1021/jm5017279	Lung	2
25978965	10.1016/j.bmcl.2015.04.073	NON-PROTEIN TARGET	1
25978965	10.1016/j.bmcl.2015.04.073	Unchecked	1
25978965	10.1016/j.bmcl.2015.04.073	DNA-directed RNA polymerase, mitochondrial	1
25978965	10.1016/j.bmcl.2015.04.073	DNA polymerase subunit gamma-1/gamma-2	1
25978965	10.1016/j.bmcl.2015.04.073	MT4	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
25667954	10.1021/jm5017279	A549	1
30411898	10.1021/acs.jmedchem.8b01361	Human respirovirus 3	1
30411898	10.1021/acs.jmedchem.8b01361	Hepatitis C virus	1
30411898	10.1021/acs.jmedchem.8b01361	Influenza A virus	1
25667954	10.1021/jm5017279	HeLa	1

Data from ChEMBL 36 via Core Engine