Compound Detail

CHEMBL1673059

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NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1673059
Phase	Preclinical
Structure Type	MOL
InChI Key	BJCHGDBASIDUOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

274.1

MW (Da)

2.09

ALogP

HBA

HBD

59.2

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H13Cl2N3O
MW	274.15
Aromatic Rings	1
Heavy Atoms	17
NP-Likeness	-1.34

Activity Summary

IC50 7 meas. best 6.04

EC50 6 meas. best 5.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Molecular identity unknown CHEMBL612546	IC50	6.04	5.7017	910.0	6
Human betaherpesvirus 5 CHEMBL371	EC50	5.6	5.415	2500.0	4
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.52	5.52	3000.0	1
Caviid betaherpesvirus 2 CHEMBL614682	EC50	5.21	5.21	6200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.16	5.16	7000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Molecular identity unknown	IC50	=	910.0	nM	6.04	Inhibition of WNT signaling in human T-Rex HEK293 Tet-O cells harboring constitu...	25680029
Molecular identity unknown	IC50	=	1200.0	nM	5.92	Inhibition of WNT signaling in human T-Rex HEK293 Tet-O cells harboring Dvl2 aft...	25680029
Molecular identity unknown	IC50	=	1500.0	nM	5.82	Inhibition of WNT signaling in human T-Rex HEK293 Tet-O cells harboring dominant...	25680029
Molecular identity unknown	IC50	=	1760.0	nM	5.75	Inhibition of WNT signaling in human 7dF3 cells preincubated for 2 hrs before be...	25680029
Human betaherpesvirus 5	EC50	=	2500.0	nM	5.6	Antiviral activity against Human cytomegalovirus Towne infected in human HFL aft...	18458124
Molecular identity unknown	IC50	=	2730.0	nM	5.56	Inhibition of WNT signaling in human T-Rex HEK293 Tet-O cells harboring degradat...	25680029
NON-PROTEIN TARGET	EC50	=	3000.0	nM	5.52	Antiviral activity against Murine cytomegalovirus strain Smith infected in mouse...	18458124
Human betaherpesvirus 5	EC50	=	3500.0	nM	5.46	Antiviral activity against Human cytomegalovirus RC256 infected in human hTERT-B...	18458124
Human betaherpesvirus 5	EC50	=	5000.0	nM	5.3	Antiviral activity against human cytomegalovirus Towne infected in human U4C-48 ...	18458124
Human betaherpesvirus 5	EC50	=	5000.0	nM	5.3	Antiviral activity against Human cytomegalovirus AD169 infected in human U4C-48 ...	18458124
Caviid betaherpesvirus 2	EC50	=	6200.0	nM	5.21	Antiviral activity against Guinea pig cytomegalovirus (strain 22122; ATCC VR-682...	18458124
Cytochrome P450 3A4	IC50	=	7000.0	nM	5.16	Inhibition of CYP3A4 (unknown origin)	25680029
Molecular identity unknown	IC50	=	7610.0	nM	5.12	Inhibition of WNT signaling in human T-Rex HEK293 Tet-O cells harboring constitu...	25680029

Literature References

PubMed	DOI	Target Context	# Activities
18458124	10.1128/aac.00134-08	Human betaherpesvirus 5	23
25680029	10.1021/jm501436m	Molecular identity unknown	7
25680029	10.1021/jm501436m	ADMET	3
18458124	10.1128/aac.00134-08	ADMET	2
18458124	10.1128/aac.00134-08	Unchecked	2
25680029	10.1021/jm501436m	No relevant target	2
18458124	10.1128/aac.00134-08	Caviid betaherpesvirus 2	1
18458124	10.1128/aac.00134-08	NON-PROTEIN TARGET	1
25680029	10.1021/jm501436m	Liver microsome	1
25680029	10.1021/jm501436m	Voltage-gated inwardly rectifying potassium channel KCNH2	1
25680029	10.1021/jm501436m	Cytochrome P450 2C9	1
25680029	10.1021/jm501436m	Cytochrome P450 1A2	1
25680029	10.1021/jm501436m	Cytochrome P450 2C8	1
25680029	10.1021/jm501436m	Cytochrome P450 3A4	1
25680029	10.1021/jm501436m	Cytochrome P450 2C19	1
25680029	10.1021/jm501436m	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine