Compound Detail

CHEMBL3823478

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COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823478
Phase	Preclinical
Structure Type	MOL
InChI Key	RBUYFHLQNPJMQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

353.4

MW (Da)

2.68

ALogP

HBA

HBD

56.6

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23N3O3
MW	353.42
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.27

Activity Summary

Kd 17 meas. best 9.52

IC50 16 meas. best 8.14

EC50 2 meas. best 6.56

Ki 2 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 7 CHEMBL3085622	Kd	9.52	8.6467	0.3	3
Bromodomain-containing protein 9 CHEMBL3108640	Kd	9.12	8.5175	0.8	4
Chromatin remodeling regulator CECR2 CHEMBL3108639	Kd	9.0	7.93	1.0	3
Bromodomain-containing protein 9 CHEMBL3108640	IC50	8.14	7.572	7.2	5
Bromodomain-containing protein 9 CHEMBL3108640	Ki	7.7	7.7	20.0	1
Bromodomain-containing protein 7 CHEMBL3085622	IC50	7.15	6.496	71.0	5
EOL1 CHEMBL614489	IC50	7.05	7.05	89.3	1
Nucleosome-remodeling factor subunit BPTF CHEMBL3085621	Kd	7.0	7.0	100.0	1
Peregrin CHEMBL3132741	Kd	7.0	7.0	100.0	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	Kd	7.0	7.0	100.0	1
Bromodomain-containing protein 9 CHEMBL3822347	EC50	6.56	6.56	275.0	1
Bromodomain-containing protein 7 CHEMBL3085622	Ki	6.52	6.52	300.0	1
A204 CHEMBL614514	IC50	6.43	6.43	371.7	1
Transcription initiation factor TFIID subunit 1-like CHEMBL3108641	Kd	6.0	6.0	1000.0	1
CREB-binding protein CHEMBL5747	Kd	6.0	6.0	1000.0	1
ATPase family AAA domain-containing protein 2B CHEMBL2176775	Kd	6.0	6.0	1000.0	1
Bromodomain adjacent to zinc finger domain protein 2B CHEMBL1741220	Kd	6.0	6.0	1000.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.85	5.85	1400.0	1
Unchecked CHEMBL612545	IC50	5.47	5.47	3400.0	1
TGF-beta receptor type-1 CHEMBL4439	IC50	5.42	5.42	3850.0	1
G-401 CHEMBL613509	IC50	5.31	5.31	4900.0	1
Activin receptor type-1 CHEMBL5903	IC50	5.29	5.29	5130.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2650.65	ng.hr.mL-1	Mus musculus
AUC	38169.36	ng.hr.mL-1	Mus musculus
CL	57.0	%	Mus musculus
Cmax	3000.0	nM	Mus musculus
Cmax	25000.0	nM	Mus musculus
F	39.0	%	Mus musculus
F	64.0	%	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 7	Kd	=	0.3	nM	9.52	Binding affinity to human BRD7 by BROMOScan analysis	26914985
Bromodomain-containing protein 7	Kd	=	0.3162	nM	9.5	Binding affinity to BRD7 (unknown origin)	32410449
Bromodomain-containing protein 9	Kd	=	0.75	nM	9.12	Binding affinity to human BRD9 isoform 1 by BROMOScan analysis	26914985
Bromodomain-containing protein 9	Kd	=	0.7943	nM	9.1	Binding affinity to BRD9 (unknown origin)	32410449
Chromatin remodeling regulator CECR2	Kd	=	1.0	nM	9.0	Binding affinity to CECR2 (unknown origin) assessed as dissociation constant by ...	27376689
Bromodomain-containing protein 9	IC50	=	7.2	nM	8.14	Binding affinity to BRD9 (unknown origin) by TR-FRET assay	39132814
Chromatin remodeling regulator CECR2	Kd	=	8.8	nM	8.06	Binding affinity to human CECR2 expressed in Escherichia coli L21(DE3)-R3-pRARE2...	26914985
Bromodomain-containing protein 9	Kd	=	9.4	nM	8.03	Binding affinity to recombinant human His-tagged BRD9 (134 to 239 residues) expr...	32091206
Bromodomain-containing protein 9	Kd	=	15.0	nM	7.82	Binding affinity to human BRD9 expressed in Escherichia coli L21(DE3)-R3-pRARE2 ...	26914985
Bromodomain-containing protein 9	IC50	=	19.0	nM	7.72	Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichi...	26914985
Bromodomain-containing protein 9	Ki	=	20.0	nM	7.7	Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombi...	37552884
Bromodomain-containing protein 9	IC50	=	21.0	nM	7.68	Inhibition of amino terminal GST tagged BRD9 (aa 130-259 residues) (unknown orig...	27376689
Bromodomain-containing protein 9	IC50	=	24.0	nM	7.62	Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD9 bromodomain (unkn...	37552884
Bromodomain-containing protein 7	IC50	=	71.0	nM	7.15	Inhibition of BRD7 (unknown origin) using histone H3 K9/14/18/23Ac (1-28) peptid...	27376689
EOL1	IC50	=	89.26	nM	7.05	Antiproliferative activity against human EOL1 cells assessed as inhibition of ce...	30540463
Nucleosome-remodeling factor subunit BPTF	Kd	=	100.0	nM	7.0	Binding affinity to FALZ (unknown origin) assessed as dissociation constant by b...	27376689
Transcription initiation factor TFIID subunit 1	Kd	=	100.0	nM	7.0	Binding affinity to TAF1 (unknown origin) assessed as dissociation constant by b...	27376689
Peregrin	Kd	=	100.0	nM	7.0	Binding affinity to BRPF1B (unknown origin) assessed as dissociation constant by...	27376689
Bromodomain-containing protein 7	IC50	=	117.0	nM	6.93	Inhibition of human BRD7 measured after mins by AlphaScreen assay	26914985
Bromodomain-containing protein 7	IC50	=	117.0	nM	6.93	Inhibition of human N-terminal GST-tagged BRD7 expressed in Escherichia coli usi...	26914985

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	Fibroblast	16
27376689	10.1038/nchembio.2115	Unchecked	10
26914985	10.1021/acs.jmedchem.5b01865	Mus musculus	8
26914985	10.1021/acs.jmedchem.5b01865	Bromodomain-containing protein 4	7
26914985	10.1021/acs.jmedchem.5b01865	Bromodomain-containing protein 9	7
27376689	10.1038/nchembio.2115	Bromodomain-containing protein 9	7
26914985	10.1021/acs.jmedchem.5b01865	Bromodomain-containing protein 7	6
-	10.6019/CHEMBL5303304	U2OS	6
-	10.6019/CHEMBL5303304	HEK-293T	6
26914985	10.1021/acs.jmedchem.5b01865	Chromatin remodeling regulator CECR2	4
33691794	10.1186/s13148-021-01037-1	A549	4
37552884	10.1021/acs.jmedchem.3c00671	Bromodomain-containing protein 9	4
37552884	10.1021/acs.jmedchem.3c00671	Bromodomain-containing protein 7	4
26914985	10.1021/acs.jmedchem.5b01865	Bromodomain-containing protein 2	3
26914985	10.1021/acs.jmedchem.5b01865	ADMET	2
32091206	10.1021/acs.jmedchem.9b01980	Bromodomain-containing protein 9	2
26914985	10.1021/acs.jmedchem.5b01865	Molecular identity unknown	2
39132814	10.1021/acs.jmedchem.4c00971	Bromodomain-containing protein 9	2
39132814	10.1021/acs.jmedchem.4c00971	G-401	2
26914985	10.1021/acs.jmedchem.5b01865	Bromodomain testis-specific protein	2

Data from ChEMBL 36 via Core Engine