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Compound Detail

CHEMBL3581660

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CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581660
Phase Preclinical
Structure Type MOL
InChI Key XOEVAYXDSJABMS-UHFFFAOYSA-N
5
Targets
22
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.51
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O2
MW 415.50
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.41

Activity Summary

Ki 12 meas. best 8.38
Kd 6 meas. best 7.75
IC50 4 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 8.38 8.135 4.2 4
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.82 7.758 15.0 5
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.79 7.5033 16.1 3
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.75 7.735 18.0 2
MV4-11
CHEMBL613835
 IC50 7.64 7.64 23.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.62 7.5467 24.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.4 7.4 40.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.21 7.045 61.9 2
Mus musculus
CHEMBL375
 IC50 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 4.2 nM 8.38 Displacement of FAM-labeled ZBA248 from BRD3 BD2 (306 to 417 amino acid residues... 26080064
Bromodomain-containing protein 3 Ki = 4.2 nM 8.38 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 13.0 nM 7.89 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 12.9 nM 7.89 Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues)... 26080064
Bromodomain-containing protein 2 Ki = 15.0 nM 7.82 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 15.4 nM 7.81 Displacement of FAM-labeled ZBA248 from BRD2 BD2 (349 to 460 amino acid residues... 26080064
Bromodomain-containing protein 2 Ki = 16.0 nM 7.8 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 16.1 nM 7.79 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 3 Kd = 18.0 nM 7.75 Biolayer Interferometry (BLI) Binding Assay: Biotin labeled BRD proteins (10 μg/... -
Bromodomain-containing protein 3 Kd = 19.0 nM 7.72 Biolayer Interferometry (BLI) Binding Assay: Biotin labeled BRD proteins (10 μg/... -
Bromodomain-containing protein 2 Ki = 21.0 nM 7.68 Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues)... 26080064
Bromodomain-containing protein 2 Ki = 21.0 nM 7.68 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
MV4-11 IC50 = 23.0 nM 7.64 Cytotoxicity against human MV4-11 cells harboring MLL1 fusion gene assessed as g... 26080064
Bromodomain-containing protein 2 Kd = 24.0 nM 7.62 Biolayer Interferometry (BLI) Binding Assay: Biotin labeled BRD proteins (10 μg/... -
Bromodomain-containing protein 2 Kd = 28.0 nM 7.55 Biolayer Interferometry (BLI) Binding Assay: Biotin labeled BRD proteins (10 μg/... -
Bromodomain-containing protein 2 Kd = 34.0 nM 7.47 Biolayer Interferometry (BLI) Binding Assay: Biotin labeled BRD proteins (10 μg/... -
Bromodomain-containing protein 4 Kd = 40.0 nM 7.4 Biolayer Interferometry (BLI) Binding Assay: Biotin labeled BRD proteins (10 μg/... -
Bromodomain-containing protein 4 Ki = 44.1 nM 7.36 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 44.0 nM 7.36 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 61.9 nM 7.21 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
26080064 10.1021/acs.jmedchem.5b00613 Bromodomain-containing protein 2 2
26080064 10.1021/acs.jmedchem.5b00613 Bromodomain-containing protein 3 2
26080064 10.1021/acs.jmedchem.5b00613 MV4-11 1
26080064 10.1021/acs.jmedchem.5b00613 Mus musculus 1
26080064 10.1021/acs.jmedchem.5b00613 K562 1

Data from ChEMBL 36 via Core Engine