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Compound Detail

CHEMBL3581654

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COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581654
Phase Preclinical
Structure Type MOL
InChI Key LVQHGMXOYRNRQU-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.8
MW (Da)
4.40
ALogP
4
HBA
1
HBD
55.7
PSA (Ų)
0.55
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 C18H17ClN4O
MW 340.81
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.64

Activity Summary

Ki 8 meas. best 5.71
IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 5.71 5.45 1948.0 3
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 5.71 5.5067 1948.0 3
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 5.69 5.495 2047.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.21 5.03 6175.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 1948.0 nM 5.71 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 2 Ki = 1948.0 nM 5.71 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 2047.0 nM 5.69 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 2837.0 nM 5.55 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 4842.0 nM 5.32 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 4842.0 nM 5.32 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 5029.0 nM 5.3 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 5452.0 nM 5.26 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 6175.0 nM 5.21 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 IC50 = 14022.0 nM 4.85 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