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Compound Detail

CHEMBL3581648

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581648
Phase Preclinical
Structure Type MOL
InChI Key NCPRCNJIGPDNGS-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
4.00
ALogP
4
HBA
1
HBD
63.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O2
MW 293.33
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.44

Activity Summary

Ki 10 meas. best 6.62
IC50 4 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 6.62 6.38 241.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 6.44 6.2525 366.0 4
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 6.08 5.9275 824.0 4
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.87 5.87 1350.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.57 5.4833 2691.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 241.0 nM 6.62 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 366.0 nM 6.44 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 2 Ki = 498.0 nM 6.3 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 650.0 nM 6.19 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 730.0 nM 6.14 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 824.0 nM 6.08 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 2 Ki = 824.0 nM 6.08 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 850.0 nM 6.07 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 2 IC50 = 1350.0 nM 5.87 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 4 Ki = 1644.0 nM 5.78 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 1644.0 nM 5.78 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 2691.0 nM 5.57 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 IC50 = 2902.0 nM 5.54 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 4 IC50 = 4592.0 nM 5.34 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 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