Compound Detail

CHEMBL4449894

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C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)ccc2Br)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449894
Phase	Preclinical
Structure Type	MOL
InChI Key	XHAYAQCABOVSNX-YUNKPMOVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

513.4

MW (Da)

2.14

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	-2.01

Activity Summary

Kd 9 meas. best 8.0

IC50 4 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATPase family AAA domain-containing protein 2 CHEMBL2150837	Kd	8.0	8.0	10.0	1
Bromodomain adjacent to zinc finger domain protein 2A CHEMBL3108642	Kd	7.8	7.8	15.8	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	Kd	7.8	7.8	15.8	1
ATPase family AAA domain-containing protein 2B CHEMBL2176775	Kd	7.7	7.7	19.9	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	Kd	7.6	7.6	25.1	1
Transcription initiation factor TFIID subunit 1-like CHEMBL3108641	Kd	7.6	7.6	25.1	1
ATPase family AAA domain-containing protein 2 CHEMBL2150837	IC50	7.2	7.2	63.1	1
Bromodomain-containing protein 1 CHEMBL2176774	Kd	6.9	6.9	125.9	1
Bromodomain and PHD finger-containing protein 3 CHEMBL3108644	Kd	6.9	6.9	125.9	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	IC50	6.6	6.55	251.2	2
Histone acetyltransferase KAT2A CHEMBL5501	Kd	6.6	6.6	251.2	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.9	4.9	12589.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATPase family AAA domain-containing protein 2	Kd	=	10.0	nM	8.0	Binding affinity to human partial length ATAD2A (Q981 to R1108 residues) express...	32321240
Bromodomain adjacent to zinc finger domain protein 2A	Kd	=	15.85	nM	7.8	Binding affinity to human partial length BAZ2A (M1792 to L1905 residues) express...	32321240
Transcription initiation factor TFIID subunit 1	Kd	=	15.85	nM	7.8	Binding affinity to human partial length TAF1 bromodomain 2 (D1521 to D1656 resi...	32321240
ATPase family AAA domain-containing protein 2B	Kd	=	19.95	nM	7.7	Binding affinity to human partial length ATAD2B (Q955 to R1082 residues) express...	32321240
Chromatin remodeling regulator CECR2	Kd	=	25.12	nM	7.6	Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed...	32321240
Transcription initiation factor TFIID subunit 1-like	Kd	=	25.12	nM	7.6	Binding affinity to human partial length TAF1L bromodomain 2 (Q1523 to D1654 res...	32321240
ATPase family AAA domain-containing protein 2	IC50	=	63.1	nM	7.2	Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9...	32321240
Bromodomain-containing protein 1	Kd	=	125.89	nM	6.9	Binding affinity to human partial length BRD1 (E556 to A688 residues) expressed ...	32321240
Bromodomain and PHD finger-containing protein 3	Kd	=	125.89	nM	6.9	Binding affinity to human partial length BRPF3 (E588 to G701 residues) expressed...	32321240
Chromatin remodeling regulator CECR2	IC50	=	251.19	nM	6.6	Inhibition of BSP-BODIPY binding to Nanoluc-tagged CECR2 (unknown origin) expres...	32321240
Histone acetyltransferase KAT2A	Kd	=	251.19	nM	6.6	Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expresse...	32321240
Chromatin remodeling regulator CECR2	IC50	=	316.23	nM	6.5	Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR...	32321240
Bromodomain-containing protein 4	IC50	=	12589.25	nM	4.9	Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD2 (unknown origin) me...	32321240

Literature References

PubMed	DOI	Target Context	# Activities
32321240	10.1021/acs.jmedchem.0c00021	Unchecked	11
32321240	10.1021/acs.jmedchem.0c00021	Chromatin remodeling regulator CECR2	3
32321240	10.1021/acs.jmedchem.0c00021	No relevant target	3
32321240	10.1021/acs.jmedchem.0c00021	ATPase family AAA domain-containing protein 2	2
32321240	10.1021/acs.jmedchem.0c00021	Bromodomain-containing protein 4	2
32321240	10.1021/acs.jmedchem.0c00021	ATPase family AAA domain-containing protein 2B	1
32321240	10.1021/acs.jmedchem.0c00021	Bromodomain adjacent to zinc finger domain protein 2A	1
32321240	10.1021/acs.jmedchem.0c00021	Bromodomain-containing protein 1	1
32321240	10.1021/acs.jmedchem.0c00021	Bromodomain and PHD finger-containing protein 3	1
32321240	10.1021/acs.jmedchem.0c00021	Histone acetyltransferase KAT2A	1
32321240	10.1021/acs.jmedchem.0c00021	Transcription initiation factor TFIID subunit 1	1
32321240	10.1021/acs.jmedchem.0c00021	Transcription initiation factor TFIID subunit 1-like	1

Data from ChEMBL 36 via Core Engine