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Compound Detail

CHEMBL3581656

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)n[nH]c3C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581656
Phase Preclinical
Structure Type MOL
InChI Key VVRZMYLMDPVHTL-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
5.00
ALogP
5
HBA
2
HBD
92.6
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 C22H21N5O2
MW 387.44
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.44

Activity Summary

Ki 9 meas. best 7.58
IC50 4 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 7.58 7.54 26.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.42 7.105 38.0 4
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.32 7.1867 48.0 3
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.03 7.03 93.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.56 6.52 276.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 26.0 nM 7.58 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 32.0 nM 7.5 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 38.0 nM 7.42 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 2 Ki = 48.0 nM 7.32 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 58.0 nM 7.24 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 IC50 = 93.0 nM 7.03 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 4 Ki = 100.0 nM 7.0 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 Ki = 98.8 nM 7.0 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 99.0 nM 7.0 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 100.0 nM 7.0 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 276.0 nM 6.56 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 IC50 = 310.0 nM 6.51 FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F... -
Bromodomain-containing protein 4 IC50 = 324.0 nM 6.49 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