Compound Detail

CHEMBL3133807

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CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3133807
Phase	Preclinical
Structure Type	MOL
InChI Key	UYBRROMMFMPJAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

404.4

MW (Da)

2.35

ALogP

HBA

HBD

127.6

PSA (Å²)

0.67

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	C17H20N6O4S
MW	404.45
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.93

Activity Summary

Kd 31 meas. best 8.1

IC50 14 meas. best 8.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Chromatin remodeling regulator CECR2 CHEMBL3108639	Kd	8.1	8.0667	8.0	3
Chromatin remodeling regulator CECR2 CHEMBL3108639	IC50	8.03	7.4833	9.4	3
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	Kd	7.78	6.588	16.6	5
Bromodomain testis-specific protein CHEMBL1795185	Kd	7.4	7.1867	40.2	3
Bromodomain-containing protein 4 CHEMBL1163125	Kd	7.38	7.38	41.8	2
Bromodomain-containing protein 9 CHEMBL3108640	Kd	7.38	6.495	41.7	4
Bromodomain-containing protein 9 CHEMBL3108640	IC50	7.33	6.7	47.0	4
Bromodomain-containing protein 2 CHEMBL1293289	Kd	7.3	7.3	50.3	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.08	6.7125	83.0	4
Peregrin CHEMBL3132741	IC50	6.85	6.85	140.7	1
Unchecked CHEMBL612545	Kd	6.51	6.51	311.5	1
Bromodomain-containing protein 7 CHEMBL3085622	Kd	6.41	6.41	392.0	1
CREB-binding protein CHEMBL5747	Kd	5.82	5.82	1524.0	1
Bromodomain-containing protein 1 CHEMBL2176774	Kd	5.78	5.78	1652.9	1
Nucleosome-remodeling factor subunit BPTF CHEMBL3085621	Kd	5.72	5.72	1886.8	1
Histone acetyltransferase KAT2B CHEMBL5500	IC50	5.68	5.68	2100.0	1
CREB-binding protein CHEMBL5747	IC50	5.61	5.61	2439.9	1
Bromodomain adjacent to zinc finger domain protein 2A CHEMBL3108642	Kd	5.43	5.43	3745.3	1
Histone acetyltransferase KAT2B CHEMBL5500	Kd	5.32	5.32	4761.9	1
Transcription intermediary factor 1-alpha CHEMBL3108638	Kd	5.07	5.07	8474.6	1
Bromodomain and PHD finger-containing protein 3 CHEMBL3108644	Kd	5.06	5.06	8620.7	1
Protein polybromo-1 CHEMBL1795184	Kd	4.85	4.85	14224.8	1
Transcription activator BRG1 CHEMBL3085620	Kd	4.71	4.71	19685.0	1
Transcription initiation factor TFIID subunit 1-like CHEMBL3108641	Kd	4.6	4.6	25000.0	1
ATPase family AAA domain-containing protein 2 CHEMBL2150837	Kd	4.36	4.36	44000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Chromatin remodeling regulator CECR2	Kd	=	8.0	nM	8.1	Reverse ITC (compound as receptor). Domain start/stop: P420-D543	27757418
Chromatin remodeling regulator CECR2	Kd	=	8.0	nM	8.1	Binding affinity to CECR2 (unknown origin) assessed as dissociation constant by ...	36736153
Chromatin remodeling regulator CECR2	IC50	=	9.4	nM	8.03	Alphascreen assay. Binding to CECR2A (domain start/stop: P420-H538) by alphascre...	27757418
Chromatin remodeling regulator CECR2	Kd	=	10.0	nM	8.0	Binding affinity to CECR2 (unknown origin) by ITC analysis	32321240
Transcription initiation factor TFIID subunit 1	Kd	=	16.6	nM	7.78	Reverse ITC (compound as receptor). Domain start/stop: D1522-D1656	27757418
Transcription initiation factor TFIID subunit 1	Kd	=	17.0	nM	7.77	Binding affinity to TAF1 BD 2 (unknown origin) assessed as dissociation constant	35191694
Bromodomain testis-specific protein	Kd	=	40.2	nM	7.4	Binding affinity to BRDT bromodomain 1 (unknown origin) assessed as dissociation...	36736153
Bromodomain testis-specific protein	Kd	=	40.2	nM	7.4	Reverse ITC (compound as receptor). Domain start/stop: N21-E137	27757418
Bromodomain-containing protein 4	Kd	=	42.0	nM	7.38	Binding affinity to recombinant human BRD4 BD1 expressed in Escherichia coli BL2...	32091206
Bromodomain-containing protein 9	Kd	=	41.7	nM	7.38	Binding affinity to BRD9 (unknown origin) assessed as dissociation constant by s...	36736153
Bromodomain-containing protein 4	Kd	=	41.8	nM	7.38	Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociatio...	36736153
Bromodomain-containing protein 9	IC50	=	47.0	nM	7.33	Homogeneous Time Resolved Fluorescence (HTRF) assay. Domain start/stop: L14-Q143	27757418
Chromatin remodeling regulator CECR2	IC50	=	48.3	nM	7.32	Alphascreen assay. Binding to CECR2A (domain start/stop: P420-D543) by alphascre...	27757418
Bromodomain-containing protein 2	Kd	=	50.3	nM	7.3	Reverse ITC (compound as receptor). Domain start/stop: E348-D455	27757418
Chromatin remodeling regulator CECR2	IC50	=	79.3	nM	7.1	Alphascreen assay. Binding to CECR2A (domain start/stop: P420-D543) by alphascre...	27757418
Bromodomain-containing protein 4	IC50	=	83.0	nM	7.08	Alphascreen assay. Binding to BRD4A (domain start/stop: N44-E168) by alphascreen...	27757418
Bromodomain-containing protein 9	Kd	=	114.0	nM	6.94	Binding affinity to recombinant human His-tagged BRD9 (134 to 239 residues) expr...	32091206
Bromodomain-containing protein 4	IC50	=	116.1	nM	6.93	Homogeneous Time Resolved Fluorescence (HTRF) assay. Domain start/stop: N44-E168	27757418
Peregrin	IC50	=	140.7	nM	6.85	Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascre...	27757418
Transcription initiation factor TFIID subunit 1	Kd	=	147.0	nM	6.83	Binding affinity to human TAF1 tandem bromodomain (1373 to 1499 residues) transf...	35191694

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	420
-	10.6019/CHEMBL4689842	Fibroblast	420
-	10.6019/CHEMBL4689842	U2OS	420
-	10.6019/CHEMBL5303300	U2OS	304
-	10.6019/CHEMBL5303300	HEK-293T	304
-	10.6019/CHEMBL5303300	Fibroblast	304
27757418	10.1126/sciadv.1600760	Protein polybromo-1	15
27757418	10.1126/sciadv.1600760	Bromodomain-containing protein 4	13
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5058564	U2OS	9
27757418	10.1126/sciadv.1600760	Chromatin remodeling regulator CECR2	9
27757418	10.1126/sciadv.1600760	Nucleosome-remodeling factor subunit BPTF	7
27757418	10.1126/sciadv.1600760	Peregrin	7
-	10.6019/CHEMBL5058564	HEK-293T	7
27757418	10.1126/sciadv.1600760	Bromodomain-containing protein 9	7
27757418	10.1126/sciadv.1600760	Transcription initiation factor TFIID subunit 1	7
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1039/C4MD00007B	Bromodomain-containing protein 9	6
27757418	10.1126/sciadv.1600760	Transcription initiation factor TFIID subunit 1-like	5

Data from ChEMBL 36 via Core Engine