Compound Detail

CHEMBL283830

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Cc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL283830
Phase	Preclinical
Structure Type	MOL
InChI Key	CGYQALAEDMYLCQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

335.3

MW (Da)

3.27

ALogP

HBA

HBD

46.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16F3N5
MW	335.33
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.46

Activity Summary

IC50 35 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human rhinovirus sp. CHEMBL612470	IC50	7.52	5.9667	30.0	12
Unchecked CHEMBL612545	IC50	7.52	7.52	30.0	2
rhinovirus A1B CHEMBL613713	IC50	7.52	7.52	30.0	2
Enterovirus CHEMBL613749	IC50	7.52	5.5359	30.0	17
rhinovirus B14 CHEMBL613759	IC50	5.92	5.92	1200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.58	5.58	2600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	30.2	nM	7.52	Compound was tested for anti-rhinovirus type 1B activity in a plaque inhibition ...	2535875
Unchecked	IC50	=	30.0	nM	7.52	Compound was tested for anti-rhinovirus type 1B activity in a plaque inhibition ...	2535875
rhinovirus A1B	IC50	=	30.0	nM	7.52	Compound was tested for its inhibitory concentration against rhinovirus 1B throu...	1846916
rhinovirus A1B	IC50	=	30.0	nM	7.52	Inhibitory activity against rhinovirus type 1B	2158561
Human rhinovirus sp.	IC50	=	30.0	nM	7.52	Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u...	2547069
Enterovirus	IC50	=	30.0	nM	7.52	Inhibitory concentration against Rhinovirus 1B	2535875
Enterovirus	IC50	=	100.0	nM	7.0	Inhibitory concentration against Rhinovirus 1A	2535875
Human rhinovirus sp.	IC50	=	100.0	nM	7.0	Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u...	2547069
Enterovirus	IC50	=	350.0	nM	6.46	Inhibitory concentration against Rhinovirus 9	2535875
Human rhinovirus sp.	IC50	=	350.0	nM	6.46	Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us...	2547069
Enterovirus	IC50	=	1000.0	nM	6.0	Inhibitory concentration against Rhinovirus 15	2535875
Human rhinovirus sp.	IC50	=	1000.0	nM	6.0	Antiviral activity against rhinoviral 15 serotype in a plaque inhibition assay u...	2547069
rhinovirus B14	IC50	=	1200.0	nM	5.92	Inhibitory concentration against Rhinovirus 14	2535875
Enterovirus	IC50	=	1200.0	nM	5.92	Inhibitory concentration against Rhinovirus 15	2535875
Human rhinovirus sp.	IC50	=	1200.0	nM	5.92	Antiviral activity against rhinoviral 14 serotype in a plaque inhibition assay u...	2547069
Human rhinovirus sp.	IC50	=	1200.0	nM	5.92	Antiviral activity against rhinoviral 31 serotype in a plaque inhibition assay u...	2547069
Human rhinovirus sp.	IC50	=	1800.0	nM	5.75	Antiviral activity against rhinoviral-18 serotype in a plaque inhibition assay u...	2547069
Enterovirus	IC50	=	1800.0	nM	5.75	Inhibitory concentration against Rhinovirus 15	2535875
Enterovirus	IC50	=	2200.0	nM	5.66	Inhibitory concentration against Rhinovirus 15	2535875
Human rhinovirus sp.	IC50	=	2200.0	nM	5.66	Antiviral activity against rhinoviral 30 serotype in a plaque inhibition assay u...	2547069

Literature References

PubMed	DOI	Target Context	# Activities
2535875	10.1021/jm00121a039	Enterovirus	18
2547069	10.1021/jm00128a016	Human rhinovirus sp.	14
2547069	10.1021/jm00128a016	NON-PROTEIN TARGET	5
2535875	10.1021/jm00121a039	Unchecked	2
2535875	10.1021/jm00121a039	rhinovirus B14	1
2158561	10.1021/jm00167a012	rhinovirus A1B	1
1846916	10.1021/jm00105a023	rhinovirus A1B	1

Data from ChEMBL 36 via Core Engine