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Compound Detail

CHEMBL5412877

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

Basic Information

ChEMBL ID CHEMBL5412877
Phase Preclinical
Structure Type MOL
InChI Key NFFBUIFLOKMWKQ-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.93
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O3
MW 310.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 5.96
Kd 3 meas. best 6.47
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.47 6.065 340.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 6.18 6.18 655.0 1
Bromodomain-containing protein 7
CHEMBL3085622
 IC50 5.96 5.615 1100.0 2
Bromodomain-containing protein 7
CHEMBL3085622
 Ki 5.89 5.89 1300.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 7 Kd = 340.0 nM 6.47 Binding affinity to human partial length BRD7 bromodomain (125 to 254 residues) ... 37552884
Bromodomain-containing protein 9 Kd = 655.0 nM 6.18 Binding affinity to human partial length BRD9 bromodomain (130 to 259 residues) ... 37552884
Bromodomain-containing protein 7 IC50 = 1100.0 nM 5.96 Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD7 bromodomain (unkn... 37552884
Bromodomain-containing protein 7 Ki = 1300.0 nM 5.89 Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombi... 37552884
Bromodomain-containing protein 7 Kd = 2200.0 nM 5.66 Binding affinity to N-terminal His TEV-tagged human recombinant BRD7 bromodomain... 37552884
Bromodomain-containing protein 9 IC50 = 3200.0 nM 5.5 Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD9 bromodomain (unkn... 37552884
Bromodomain-containing protein 7 IC50 = 5400.0 nM 5.27 Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombi... 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 CWR22R 6
37552884 10.1021/acs.jmedchem.3c00671 Unchecked 4
37552884 10.1021/acs.jmedchem.3c00671 LNCaP 2
37552884 10.1021/acs.jmedchem.3c00671 PC-3 2

Data from ChEMBL 36 via Core Engine