Compound Detail

CHEMBL4583297

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CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4583297
Phase	Preclinical
Structure Type	MOL
InChI Key	CDJMQOCUCVPNIU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

513.4

MW (Da)

2.28

ALogP

HBA

HBD

115.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H25BrN4O5S
MW	513.41
Aromatic Rings	1
Heavy Atoms	31
NP-Likeness	-1.95

Activity Summary

IC50 15 meas. best 6.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATPase family AAA domain-containing protein 2 CHEMBL2150837	IC50	6.5	5.95	316.2	2
ATPase family AAA domain-containing protein 2B CHEMBL2176775	IC50	6.3	6.3	501.2	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	IC50	5.6	5.6	2511.9	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	IC50	5.4	5.4	3981.1	1
Bromodomain and PHD finger-containing protein 3 CHEMBL3108644	IC50	5.0	5.0	10000.0	1
Bromodomain-containing protein 1 CHEMBL2176774	IC50	4.9	4.9	12589.2	1
Bromodomain testis-specific protein CHEMBL1795185	IC50	4.8	4.7	15848.9	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.7	4.5	19952.6	2
Bromodomain-containing protein 2 CHEMBL1293289	IC50	4.7	4.7	19952.6	1
Bromodomain-containing protein 3 CHEMBL1795186	IC50	4.5	4.5	31622.8	1
Nucleosome-remodeling factor subunit BPTF CHEMBL3085621	IC50	4.2	4.2	63095.7	1
Bromodomain-containing protein 7 CHEMBL3085622	IC50	4.2	4.2	63095.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATPase family AAA domain-containing protein 2	IC50	=	316.23	nM	6.5	Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-t...	31398032
ATPase family AAA domain-containing protein 2B	IC50	=	501.19	nM	6.3	Displacement of biotinylated H4 peptide from ATAD2B bromodomain (unknown origin)...	31398032
Chromatin remodeling regulator CECR2	IC50	=	2511.89	nM	5.6	Inhibition of CECR2 (unknown origin) by TR-FRET assay	31398032
ATPase family AAA domain-containing protein 2	IC50	=	3981.07	nM	5.4	Inhibition of ATAD2 bromodomain in human HUT78 chromatin lysate after 2 hrs by b...	31398032
Transcription initiation factor TFIID subunit 1	IC50	=	3981.07	nM	5.4	Inhibition of TAF1 BD2 (unknown origin) by TR-FRET assay	31398032
Bromodomain and PHD finger-containing protein 3	IC50	=	10000.0	nM	5.0	Inhibition of BRPF3 (unknown origin) by TR-FRET assay	31398032
Bromodomain-containing protein 1	IC50	=	12589.25	nM	4.9	Inhibition of BRPF2 (unknown origin) by TR-FRET assay	31398032
Bromodomain testis-specific protein	IC50	=	15848.93	nM	4.8	Displacement of Alexa Fluor 647 labelled ligand from His6/FLAG-tagged TEV fused ...	31398032
Bromodomain-containing protein 4	IC50	=	19952.62	nM	4.7	Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to ...	31398032
Bromodomain-containing protein 2	IC50	=	19952.62	nM	4.7	Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD2 BD2 (1 to ...	31398032
Bromodomain testis-specific protein	IC50	=	25118.86	nM	4.6	Displacement of Alexa Fluor 647 labelled ligand from His6/FLAG-tagged TEV fused ...	31398032
Bromodomain-containing protein 3	IC50	=	31622.78	nM	4.5	Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD3 BD2(1 to 4...	31398032
Bromodomain-containing protein 4	IC50	=	50118.72	nM	4.3	Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to ...	31398032
Bromodomain-containing protein 7	IC50	=	63095.73	nM	4.2	Inhibition of BRD7 (unknown origin) by TR-FRET assay	31398032
Nucleosome-remodeling factor subunit BPTF	IC50	=	63095.73	nM	4.2	Inhibition of BPTF (unknown origin) by TR-FRET assay	31398032

Literature References

PubMed	DOI	Target Context	# Activities
31398032	10.1021/acs.jmedchem.9b00673	Unchecked	8
31398032	10.1021/acs.jmedchem.9b00673	ATPase family AAA domain-containing protein 2	2
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain-containing protein 4	2
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain-containing protein 2	2
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain-containing protein 3	2
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain testis-specific protein	2
31398032	10.1021/acs.jmedchem.9b00673	ATPase family AAA domain-containing protein 2B	1
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain-containing protein 7	1
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain-containing protein 9	1
31398032	10.1021/acs.jmedchem.9b00673	Peregrin	1
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain-containing protein 1	1
31398032	10.1021/acs.jmedchem.9b00673	Bromodomain and PHD finger-containing protein 3	1
31398032	10.1021/acs.jmedchem.9b00673	Chromatin remodeling regulator CECR2	1
31398032	10.1021/acs.jmedchem.9b00673	CREB-binding protein	1
31398032	10.1021/acs.jmedchem.9b00673	Transcription initiation factor TFIID subunit 1	1
31398032	10.1021/acs.jmedchem.9b00673	Nucleosome-remodeling factor subunit BPTF	1

Data from ChEMBL 36 via Core Engine