Compound Detail

CHEMBL2407818

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Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2407818
Phase	Preclinical
Structure Type	MOL
InChI Key	IMHZCCZYPHJVMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

426.5

MW (Da)

3.57

ALogP

HBA

HBD

96.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H19FN4O3S
MW	426.47
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.55

Activity Summary

EC50 25 meas. best 8.4

IC50 3 meas. best 8.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
rhinovirus A39 CHEMBL612527	EC50	8.4	8.4	4.0	1
rhinovirus A29 CHEMBL612403	EC50	8.3	8.3	5.0	1
Poliovirus 3 CHEMBL613557	EC50	8.3	8.3	5.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	8.24	8.24	5.7	2
rhinovirus A9 CHEMBL612473	EC50	8.22	8.22	6.0	1
rhinovirus A59 CHEMBL612477	EC50	8.22	8.22	6.0	1
rhinovirus A63 CHEMBL612478	EC50	8.22	8.22	6.0	1
rhinovirus A2 CHEMBL612678	EC50	8.05	8.05	9.0	1
Enterovirus A71 CHEMBL612436	EC50	7.96	7.96	11.0	1
Poliovirus 2 CHEMBL613752	EC50	7.89	7.89	13.0	1
Coxsackievirus B3 CHEMBL613554	EC50	7.82	7.82	15.0	1
rhinovirus A41 CHEMBL612476	EC50	7.77	7.77	17.0	1
Poliovirus 1 CHEMBL613556	EC50	7.72	7.72	19.0	1
Coxsackievirus A9 CHEMBL615086	EC50	7.68	7.68	21.0	1
rhinovirus A15 CHEMBL612525	EC50	7.68	7.68	21.0	1
rhinovirus A85 CHEMBL612529	EC50	7.62	7.62	24.0	1
rhinovirus B86 CHEMBL612480	EC50	7.62	7.62	24.0	1
rhinovirus B70 CHEMBL612479	EC50	7.62	7.62	24.0	1
rhinovirus A89 CHEMBL613756	EC50	7.62	7.62	24.0	1
rhinovirus A45 CHEMBL612464	EC50	7.6	7.6	25.0	1
Molecular identity unknown CHEMBL612546	EC50	7.57	7.57	27.0	1
rhinovirus B72 CHEMBL612549	EC50	7.55	7.55	28.0	1
rhinovirus B14 CHEMBL613759	EC50	7.51	7.51	31.0	1
Hepatitis C virus CHEMBL379	EC50	7.25	7.0833	56.0	3
Unchecked CHEMBL612545	IC50	5.77	5.77	1700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
rhinovirus A39	EC50	=	4.0	nM	8.4	Antienteroviral activity against Human rhinovirus 39 infected in human HeLa Rh c...	24900715
Poliovirus 3	EC50	=	5.0	nM	8.3	Antienteroviral activity against poliovirus 3 infected in african green monkey V...	24900715
rhinovirus A29	EC50	=	5.0	nM	8.3	Antienteroviral activity against Human rhinovirus 29 infected in human HeLa Rh c...	24900715
Phosphatidylinositol 4-kinase beta	IC50	=	5.7	nM	8.24	Inhibition of recombinant PI4K3beta (unknown origin) using PI:PS as substrate af...	24900715
Phosphatidylinositol 4-kinase beta	IC50	=	5.7	nM	8.24	Inhibition of PI4KIIIbeta (unknown origin)	33539089
rhinovirus A9	EC50	=	6.0	nM	8.22	Antienteroviral activity against Human rhinovirus 9 infected in human HeLa Rh ce...	24900715
rhinovirus A59	EC50	=	6.0	nM	8.22	Antienteroviral activity against Human rhinovirus 59 infected in human HeLa Rh c...	24900715
rhinovirus A63	EC50	=	6.0	nM	8.22	Antienteroviral activity against Human rhinovirus 63 infected in human HeLa Rh c...	24900715
rhinovirus A2	EC50	=	9.0	nM	8.05	Antienteroviral activity against Human rhinovirus 2 infected in human HeLa Rh ce...	24900715
Enterovirus A71	EC50	=	11.0	nM	7.96	Antienteroviral activity against Enterovirus 71 infected in human RD cells asses...	24900715
Poliovirus 2	EC50	=	13.0	nM	7.89	Antienteroviral activity against poliovirus 2 infected in african green monkey V...	24900715
Coxsackievirus B3	EC50	=	15.0	nM	7.82	Antienteroviral activity against Coxsackievirus B3 infected in african green mon...	24900715
rhinovirus A41	EC50	=	17.0	nM	7.77	Antienteroviral activity against Human rhinovirus 41 infected in human HeLa Rh c...	24900715
Poliovirus 1	EC50	=	19.0	nM	7.72	Antienteroviral activity against poliovirus 1 infected in african green monkey V...	24900715
Coxsackievirus A9	EC50	=	21.0	nM	7.68	Antienteroviral activity against Coxsackievirus A9 infected in african green mon...	24900715
rhinovirus A15	EC50	=	21.0	nM	7.68	Antienteroviral activity against Human rhinovirus 15 infected in human HeLa Rh c...	24900715
rhinovirus A89	EC50	=	24.0	nM	7.62	Antienteroviral activity against Human rhinovirus 89 infected in human HeLa Rh c...	24900715
rhinovirus B70	EC50	=	24.0	nM	7.62	Antienteroviral activity against Human rhinovirus 70 infected in human HeLa Rh c...	24900715
rhinovirus A85	EC50	=	24.0	nM	7.62	Antienteroviral activity against Human rhinovirus 85 infected in human HeLa Rh c...	24900715
rhinovirus B86	EC50	=	24.0	nM	7.62	Antienteroviral activity against Human rhinovirus 86 infected in human HeLa Rh c...	24900715

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
33539089	10.1021/acs.jmedchem.0c01467	Hepatitis C virus	2
24900715	10.1021/ml400095m	Unchecked	2
24900715	10.1021/ml400095m	rhinovirus B70	1
24900715	10.1021/ml400095m	rhinovirus A15	1
24900715	10.1021/ml400095m	rhinovirus A29	1
33539089	10.1021/acs.jmedchem.0c01467	Phosphatidylinositol 4-kinase beta	1
24900715	10.1021/ml400095m	rhinovirus A41	1
24900715	10.1021/ml400095m	Molecular identity unknown	1
24900715	10.1021/ml400095m	rhinovirus A45	1
24900715	10.1021/ml400095m	rhinovirus A59	1
24900715	10.1021/ml400095m	rhinovirus A63	1
24900715	10.1021/ml400095m	rhinovirus B72	1
24900715	10.1021/ml400095m	rhinovirus A85	1
24900715	10.1021/ml400095m	rhinovirus B86	1
24900715	10.1021/ml400095m	rhinovirus A89	1
24900715	10.1021/ml400095m	Coxsackievirus A9	1
24900715	10.1021/ml400095m	Poliovirus 2	1
24900715	10.1021/ml400095m	Poliovirus 3	1
24900715	10.1021/ml400095m	Hepatitis C virus	1

Data from ChEMBL 36 via Core Engine