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Compound Detail

CHEMBL5413197

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COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413197
Phase Preclinical
Structure Type MOL
InChI Key NIKNWIMZQISDHR-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.23
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O2
MW 294.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.77

Activity Summary

IC50 5 meas. best 6.07
Kd 3 meas. best 6.54
Ki 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 7
CHEMBL3085622
 Ki 6.77 6.77 170.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 Ki 6.64 6.64 230.0 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.54 6.23 290.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 6.19 6.19 650.0 1
Bromodomain-containing protein 7
CHEMBL3085622
 IC50 6.07 5.935 850.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.57 5.525 2700.0 2
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 7 Ki = 170.0 nM 6.77 Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombi... 37552884
Bromodomain-containing protein 9 Ki = 230.0 nM 6.64 Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombi... 37552884
Bromodomain-containing protein 7 Kd = 290.0 nM 6.54 Binding affinity to human partial length BRD7 bromodomain (125 to 254 residues) ... 37552884
Bromodomain-containing protein 9 Kd = 650.0 nM 6.19 Binding affinity to human partial length BRD9 bromodomain (130 to 259 residues) ... 37552884
Bromodomain-containing protein 7 IC50 = 850.0 nM 6.07 Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD7 bromodomain (unkn... 37552884
Bromodomain-containing protein 7 Kd = 1200.0 nM 5.92 Binding affinity to N-terminal His TEV-tagged human recombinant BRD7 bromodomain... 37552884
Bromodomain-containing protein 7 IC50 = 1600.0 nM 5.8 Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombi... 37552884
Bromodomain-containing protein 9 IC50 = 2700.0 nM 5.57 Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombi... 37552884
Unchecked IC50 = 2800.0 nM 5.55 Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRPF1B bromodomain (un... 37552884
Bromodomain-containing protein 9 IC50 = 3300.0 nM 5.48 Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD9 bromodomain (unkn... 37552884

Literature References

PubMed DOI Target Context # Activities
37552884 10.1021/acs.jmedchem.3c00671 Bromodomain-containing protein 9 8
37552884 10.1021/acs.jmedchem.3c00671 Bromodomain-containing protein 7 7
37552884 10.1021/acs.jmedchem.3c00671 Unchecked 5
37552884 10.1021/acs.jmedchem.3c00671 CWR22R 2
37552884 10.1021/acs.jmedchem.3c00671 LNCaP 1
37552884 10.1021/acs.jmedchem.3c00671 PC-3 1

Data from ChEMBL 36 via Core Engine