Compound Detail

CHEMBL3590408

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Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3590408
Phase	Preclinical
Structure Type	MOL
InChI Key	BTTCKSLDCMBUAH-DNQXCXABSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

525.7

MW (Da)

2.93

ALogP

HBA

HBD

117.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H35N5O4S
MW	525.68
Aromatic Rings	3
Heavy Atoms	37
NP-Likeness	-0.79

Activity Summary

Kd 10 meas. best 7.2

Ki 10 meas. best 7.7

IC50 5 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATPase family AAA domain-containing protein 2 CHEMBL2150837	Ki	7.7	7.7	19.9	2
ATPase family AAA domain-containing protein 2B CHEMBL2176775	Ki	7.4	7.4	39.8	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	Ki	7.3	7.3	50.1	1
ATPase family AAA domain-containing protein 2 CHEMBL2150837	Kd	7.2	6.8667	63.1	3
ATPase family AAA domain-containing protein 2 CHEMBL2150837	IC50	7.0	6.7	100.0	3
ATPase family AAA domain-containing protein 2B CHEMBL2176775	Kd	7.0	7.0	100.0	1
Transcription initiation factor TFIID subunit 1-like CHEMBL3108641	Ki	6.9	6.9	125.9	1
Bromodomain-containing protein 1 CHEMBL2176774	Ki	6.4	6.4	398.1	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	Ki	6.1	6.1	794.3	1
Bromodomain and PHD finger-containing protein 3 CHEMBL3108644	Ki	6.1	6.1	794.3	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	Kd	5.9	5.9	1258.9	1
Peregrin CHEMBL3132741	Ki	5.3	5.3	5011.9	1
Bromodomain-containing protein 4 CHEMBL1163125	Ki	5.1	5.1	7943.3	1
Bromodomain-containing protein 9 CHEMBL3108640	Kd	4.8	4.8	15848.9	1
Bromodomain-containing protein 2 CHEMBL1293289	Kd	4.7	4.7	19952.6	1
Bromodomain-containing protein 4 CHEMBL1163125	Kd	4.7	4.7	19952.6	1
Transcription activator BRG1 CHEMBL3085620	Kd	4.7	4.7	19952.6	1
Bromodomain-containing protein 7 CHEMBL3085622	Kd	4.5	4.5	31622.8	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.1	4.1	79432.8	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATPase family AAA domain-containing protein 2	Ki	=	20.0	nM	7.7	Binding affinity to ATAD2 (unknown origin) by BROMOscan panel based assay	26230603
ATPase family AAA domain-containing protein 2	Ki	=	19.95	nM	7.7	Binding affinity to ATAD2 (unknown origin) by BROMOscan panel based assay	26230603
ATPase family AAA domain-containing protein 2B	Ki	=	39.81	nM	7.4	Binding affinity to ATAD2B (unknown origin) by BROMOscan panel based assay	26230603
Transcription initiation factor TFIID subunit 1	Ki	=	50.12	nM	7.3	Binding affinity to TAF1 (unknown origin) by BROMOscan panel based assay	26230603
ATPase family AAA domain-containing protein 2	Kd	=	63.1	nM	7.2	Binding affinity to ATAD2 in human HUT78 cells incubated for 45 mins by mass spe...	26230603
ATPase family AAA domain-containing protein 2	IC50	=	100.0	nM	7.0	Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubat...	26230603
ATPase family AAA domain-containing protein 2B	Kd	=	100.0	nM	7.0	Binding affinity to ATAD2B in human HUT78 cells incubated for 45 mins by mass sp...	26230603
Transcription initiation factor TFIID subunit 1-like	Ki	=	125.89	nM	6.9	Binding affinity to TAF1L (unknown origin) by BROMOscan panel based assay	26230603
ATPase family AAA domain-containing protein 2	Kd	=	200.0	nM	6.7	Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed...	26230603
ATPase family AAA domain-containing protein 2	Kd	=	199.53	nM	6.7	Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed...	26230603
ATPase family AAA domain-containing protein 2	IC50	=	251.19	nM	6.6	Binding affinity to ATAD2(unknown origin) by peptide FRET assay	26230603
ATPase family AAA domain-containing protein 2	IC50	=	316.23	nM	6.5	Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unkno...	26230603
Bromodomain-containing protein 1	Ki	=	398.11	nM	6.4	Binding affinity to BRPF2 (unknown origin) by BROMOscan panel based assay	26230603
Bromodomain and PHD finger-containing protein 3	Ki	=	794.33	nM	6.1	Binding affinity to BRPF3 (unknown origin) by BROMOscan panel based assay	26230603
Chromatin remodeling regulator CECR2	Ki	=	794.33	nM	6.1	Binding affinity to CECR2 (unknown origin) by BROMOscan panel based assay	26230603
Transcription initiation factor TFIID subunit 1	Kd	=	1258.93	nM	5.9	Binding affinity to TAF1 in human HUT78 cells incubated for 45 mins by mass spec...	26230603
Peregrin	Ki	=	5011.87	nM	5.3	Binding affinity to BRPF1 (unknown origin) by BROMOscan panel based assay	26230603
Bromodomain-containing protein 4	Ki	=	7943.28	nM	5.1	Binding affinity to BRD4 BD1 (unknown origin) by BROMOscan panel based assay	26230603
Bromodomain-containing protein 9	Kd	=	15848.93	nM	4.8	Binding affinity to BRD9 in human HUT78 cells incubated for 45 mins by mass spec...	26230603
Transcription activator BRG1	Kd	=	19952.62	nM	4.7	Binding affinity to SMARCA4 in human HUT78 cells incubated for 45 mins by mass s...	26230603

Literature References

PubMed	DOI	Target Context	# Activities
26230603	10.1021/acs.jmedchem.5b00773	ATPase family AAA domain-containing protein 2	8
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain-containing protein 4	5
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain-containing protein 3	3
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain-containing protein 2	3
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain testis-specific protein	2
26230603	10.1021/acs.jmedchem.5b00773	Peregrin	2
26230603	10.1021/acs.jmedchem.5b00773	Transcription initiation factor TFIID subunit 1	2
26230603	10.1021/acs.jmedchem.5b00773	ATPase family AAA domain-containing protein 2B	2
26230603	10.1021/acs.jmedchem.5b00773	No relevant target	2
26230603	10.1021/acs.jmedchem.5b00773	Transcription initiation factor TFIID subunit 1-like	1
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain-containing protein 1	1
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain and PHD finger-containing protein 3	1
26230603	10.1021/acs.jmedchem.5b00773	Chromatin remodeling regulator CECR2	1
26230603	10.1021/acs.jmedchem.5b00773	Tyrosine-protein kinase BAZ1B	1
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain adjacent to zinc finger domain protein 2A	1
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain adjacent to zinc finger domain protein 2B	1
26230603	10.1021/acs.jmedchem.5b00773	Nucleosome-remodeling factor subunit BPTF	1
26230603	10.1021/acs.jmedchem.5b00773	ADMET	1
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain-containing protein 7	1
26230603	10.1021/acs.jmedchem.5b00773	Bromodomain-containing protein 9	1

Data from ChEMBL 36 via Core Engine