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Compound Detail

CHEMBL4577486

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CN1CCc2c(nnn2CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CC[C@H](C4CC4)C3)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577486
Phase Preclinical
Structure Type MOL
InChI Key DBLNLPCEKQBLAI-HNNXBMFYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

479.0
MW (Da)
1.98
ALogP
7
HBA
1
HBD
100.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27ClN6O3S
MW 479.01
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -2.07

Activity Summary

IC50 6 meas. best 7.7
Kd 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 8.1 8.1 7.9 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 7.7 7.5 19.9 2
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 6.7 6.7 199.5 1
Histone acetyltransferase KAT2A
CHEMBL5501
 Kd 6.3 6.3 501.2 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 6.0 6.0 1000.0 1
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 5.5 5.5 3162.3 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.0 4.8 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chromatin remodeling regulator CECR2 Kd = 7.943 nM 8.1 Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed... 32321240
Chromatin remodeling regulator CECR2 IC50 = 19.95 nM 7.7 Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR... 32321240
Chromatin remodeling regulator CECR2 IC50 = 50.12 nM 7.3 Inhibition of BSP-BODIPY binding to Nanoluc-tagged CECR2 (unknown origin) expres... 32321240
Transcription initiation factor TFIID subunit 1 Kd = 199.53 nM 6.7 Binding affinity to human partial length TAF1 bromodomain 2 (D1521 to D1656 resi... 32321240
Histone acetyltransferase KAT2A Kd = 501.19 nM 6.3 Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expresse... 32321240
Transcription initiation factor TFIID subunit 1 IC50 = 1000.0 nM 6.0 Inhibition of TAF1 bromodomain 2 (unknown origin) 32321240
ATPase family AAA domain-containing protein 2 IC50 = 3162.28 nM 5.5 Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9... 32321240
Bromodomain-containing protein 4 IC50 = 10000.0 nM 5.0 Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD2 (unknown origin) me... 32321240
Bromodomain-containing protein 4 IC50 = 25118.86 nM 4.6 Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to ... 32321240

Literature References

PubMed DOI Target Context # Activities
32321240 10.1021/acs.jmedchem.0c00021 Unchecked 40
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 Bromodomain-containing protein 4 2
32321240 10.1021/acs.jmedchem.0c00021 Transcription initiation factor TFIID subunit 1 2
32321240 10.1021/acs.jmedchem.0c00021 ATPase family AAA domain-containing protein 2 1
32321240 10.1021/acs.jmedchem.0c00021 Histone acetyltransferase KAT2A 1

Data from ChEMBL 36 via Core Engine