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Compound Detail

CHEMBL3581657

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn[nH]c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581657
Phase Preclinical
Structure Type MOL
InChI Key XJIIOIPLGWEZJR-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
4.39
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N5O2
MW 359.39
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.55

Activity Summary

Ki 10 meas. best 7.37
IC50 4 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.37 6.995 42.3 4
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 7.31 7.065 49.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 6.94 6.715 114.0 4
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.54 6.54 286.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.22 6.1833 608.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Ki = 42.3 nM 7.37 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 3 Ki = 49.0 nM 7.31 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 90.0 nM 7.05 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 114.0 nM 6.94 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 2 Ki = 138.0 nM 6.86 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 151.0 nM 6.82 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 201.0 nM 6.7 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 2 Ki = 201.0 nM 6.7 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 247.0 nM 6.61 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 247.0 nM 6.61 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 IC50 = 286.0 nM 6.54 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 4 IC50 = 608.0 nM 6.22 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 4 IC50 = 658.0 nM 6.18 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 IC50 = 702.0 nM 6.15 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