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Compound Detail

CHEMBL5289762

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C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5289762
Phase Preclinical
Structure Type MOL
InChI Key QVMOJFHRHLLSOT-BQYQJAHWSA-N
9
Targets
14
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.13
ALogP
5
HBA
2
HBD
76.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O4
MW 396.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.19

Activity Summary

Kd 10 meas. best 8.3
IC50 3 meas. best 8.22
EC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 8.3 8.3 5.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 8.22 8.16 6.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 EC50 7.47 7.47 34.0 1
Histone acetyltransferase KAT2A
CHEMBL5501
 Kd 6.8 6.8 160.0 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.28 6.28 520.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 5.77 5.77 1700.0 1
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 5.68 5.3567 2100.0 3
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 5.37 5.37 4300.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 5.04 5.04 9200.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 5.03 5.03 9400.0 1
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 Kd = 5.0 nM 8.3 Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed ... 28606761
Bromodomain-containing protein 9 IC50 = 6.0 nM 8.22 IC50 measurements for inhibitors using BRD9 AlphaLisa Binding Assay: His/Flag ep... -
Bromodomain-containing protein 9 IC50 = 8.0 nM 8.1 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 9 EC50 = 34.0 nM 7.47 Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) ex... 28606761
Histone acetyltransferase KAT2A Kd = 160.0 nM 6.8 Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expresse... 28606761
Bromodomain-containing protein 7 Kd = 520.0 nM 6.28 Binding affinity to human partial length BRD7 (L125 to R254 residues) expressed ... 28606761
Bromodomain-containing protein 2 Kd = 1700.0 nM 5.77 Binding affinity to human partial length BRD2 bromodomain 1/2 isoform 1 (K71 to ... 28606761
Bromodomain testis-specific protein Kd = 2100.0 nM 5.68 Binding affinity to human partial length BRDT bromodomain 1 (N21 to E137 residue... 28606761
Chromatin remodeling regulator CECR2 IC50 = 4300.0 nM 5.37 Displacement of biotinylated small-molecule ligand from recombinant His-tagged C... 28606761
Bromodomain testis-specific protein Kd = 6200.0 nM 5.21 Binding affinity to BRDT bromodomain 1/2 (unknown origin) by BROMOscan assay 28606761
Bromodomain testis-specific protein Kd = 6600.0 nM 5.18 Binding affinity to human partial length BRDT bromodomain 2 (K250 to E382 residu... 28606761
Bromodomain-containing protein 3 Kd = 9200.0 nM 5.04 Binding affinity to human partial length BRD3 bromodomain 1 (P24 to E144 residue... 28606761
ATPase family AAA domain-containing protein 2 Kd = 9300.0 nM 5.03 Binding affinity to human partial length ATAD2A (Q981 to R1108 residues) express... 28606761
Bromodomain-containing protein 4 Kd = 9400.0 nM 5.03 Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to... 28606761

Literature References

PubMed DOI Target Context # Activities
28606761 10.1016/j.bmcl.2017.05.063 Unchecked 27
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 4 6
28606761 10.1016/j.bmcl.2017.05.063 BRD4/BRD9 6
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 9 4
28606761 10.1016/j.bmcl.2017.05.063 BRD2/BRD9 3
28606761 10.1016/j.bmcl.2017.05.063 BRD3/BRD9 3
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain testis-specific protein 3
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 3 3
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 2 3
28606761 10.1016/j.bmcl.2017.05.063 Protein polybromo-1 2
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 8 2
28606761 10.1016/j.bmcl.2017.05.063 BRD8/BRD9 2
28606761 10.1016/j.bmcl.2017.05.063 Transcription initiation factor TFIID subunit 1 2
28606761 10.1016/j.bmcl.2017.05.063 Chromatin remodeling regulator CECR2 2
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 1 1
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain adjacent to zinc finger domain protein 2B 1
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 7 1
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain adjacent to zinc finger domain protein 2A 1
28606761 10.1016/j.bmcl.2017.05.063 ATPase family AAA domain-containing protein 2B 1
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain and PHD finger-containing protein 3 1

Data from ChEMBL 36 via Core Engine