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Compound Detail

CHEMBL3581649

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

Basic Information

ChEMBL ID CHEMBL3581649
Phase Preclinical
Structure Type MOL
InChI Key HQWHFYOMOHBRTB-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
4.65
ALogP
4
HBA
1
HBD
63.9
PSA (Ų)
0.54
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 C17H14ClN3O2
MW 327.77
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.48

Activity Summary

Ki 8 meas. best 7.19
IC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 7.19 7.015 64.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 6.96 6.78 109.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 6.71 6.5833 194.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.24 6.15 579.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 64.0 nM 7.19 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 109.0 nM 6.96 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 144.0 nM 6.84 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 194.0 nM 6.71 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 2 Ki = 194.0 nM 6.71 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 215.0 nM 6.67 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 305.0 nM 6.52 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 305.0 nM 6.52 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 579.0 nM 6.24 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 IC50 = 862.0 nM 6.06 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