Compound Detail

CHEMBL4296718

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Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4296718
Phase	Preclinical
Structure Type	MOL
InChI Key	RRZVGDGTWNQAPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

357.4

MW (Da)

2.80

ALogP

HBA

HBD

77.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C20H19N7
MW	357.42
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.94

Activity Summary

Kd 6 meas. best 6.96

IC50 5 meas. best 6.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain adjacent to zinc finger domain protein 2A CHEMBL3108642	Kd	6.96	6.96	109.0	2
Bromodomain adjacent to zinc finger domain protein 2A CHEMBL3108642	IC50	6.89	6.88	130.0	2
Bromodomain adjacent to zinc finger domain protein 2B CHEMBL1741220	Kd	6.77	6.77	170.0	2
Bromodomain adjacent to zinc finger domain protein 2B CHEMBL1741220	IC50	6.76	6.755	174.0	2
Chromatin remodeling regulator CECR2 CHEMBL3108639	Kd	5.81	5.81	1550.0	2
Sodium channel protein type 2 subunit alpha CHEMBL4187	IC50	5.18	5.18	6600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	50.0	%	Mus musculus
F	70.0	%	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain adjacent to zinc finger domain protein 2A	Kd	=	109.0	nM	6.96	Binding affinity to BAZ2A (unknown origin) by isothermal titration calorimetric ...	25719566
Bromodomain adjacent to zinc finger domain protein 2A	Kd	=	109.0	nM	6.96	Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB000...	-
Bromodomain adjacent to zinc finger domain protein 2A	IC50	=	130.0	nM	6.89	Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay	25719566
Bromodomain adjacent to zinc finger domain protein 2A	IC50	=	136.1	nM	6.87	Alphascreen assay. Binding to BAZ2AA (domain start/stop: H1769-Q1872) by alphasc...	25719566
Bromodomain adjacent to zinc finger domain protein 2B	Kd	=	170.0	nM	6.77	Binding affinity to BAZ2B (unknown origin) by isothermal titration calorimetric ...	25719566
Bromodomain adjacent to zinc finger domain protein 2B	Kd	=	170.0	nM	6.77	Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB000...	-
Bromodomain adjacent to zinc finger domain protein 2B	IC50	=	174.0	nM	6.76	Alphascreen assay. Binding to BAZ2BA (domain start/stop: S1858-S1972) by alphasc...	25719566
Bromodomain adjacent to zinc finger domain protein 2B	IC50	=	180.0	nM	6.75	Displacement of H3K14Ac from BAZ2B (unknown origin) preincubated for 30 mins wit...	25719566
Chromatin remodeling regulator CECR2	Kd	=	1550.0	nM	5.81	Binding affinity to CECR2 (unknown origin) by isothermal titration calorimetric ...	25719566
Chromatin remodeling regulator CECR2	Kd	=	1550.0	nM	5.81	Selectivity interaction (ITC) EUB0000192d CECR2	-
Sodium channel protein type 2 subunit alpha	IC50	=	6600.0	nM	5.18	Selectivity interaction (CEREP panel (receptors, ion chanels, radiometric assay)...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4689842	U2OS	10
-	10.6019/CHEMBL4689842	Fibroblast	9
25719566	10.1021/jm501963e	Bromodomain adjacent to zinc finger domain protein 2A	7
-	10.6019/CHEMBL4689842	HEK-293T	7
25719566	10.1021/jm501963e	Bromodomain adjacent to zinc finger domain protein 2B	6
25719566	10.1021/jm501963e	Protein polybromo-1	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
25719566	10.1021/jm501963e	Bromodomain-containing protein 4	5
25719566	10.1021/jm501963e	Chromatin remodeling regulator CECR2	5
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
25719566	10.1021/jm501963e	PH-interacting protein	4
25719566	10.1021/jm501963e	Unchecked	4
25719566	10.1021/jm501963e	Peregrin	3
25719566	10.1021/jm501963e	No relevant target	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
25719566	10.1021/jm501963e	Transcription initiation factor TFIID subunit 1	2
25719566	10.1021/jm501963e	ATPase family AAA domain-containing protein 2	2
25719566	10.1021/jm501963e	Bromodomain-containing protein 3	2

Data from ChEMBL 36 via Core Engine