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Compound Detail

CHEMBL3581655

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581655
Phase Preclinical
Structure Type MOL
InChI Key ZBKQIKDKLUJFMK-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
5.27
ALogP
6
HBA
1
HBD
90.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O3
MW 388.43
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.07

Activity Summary

Ki 8 meas. best 7.85
IC50 2 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 7.85 7.835 14.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.5 7.3733 32.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.32 7.2633 47.8 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.87 6.765 134.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 14.0 nM 7.85 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 15.0 nM 7.82 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 32.0 nM 7.5 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 35.0 nM 7.46 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 47.8 nM 7.32 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 48.0 nM 7.32 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 70.0 nM 7.16 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 70.1 nM 7.15 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 IC50 = 134.0 nM 6.87 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 IC50 = 221.0 nM 6.66 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064

Literature References

PubMed DOI Target Context # Activities
26080064 10.1021/acs.jmedchem.5b00613 Bromodomain-containing protein 4 4

Data from ChEMBL 36 via Core Engine