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Compound Detail

CHEMBL3581662

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CCc1[nH]nc(-c2ccccc2)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581662
Phase Preclinical
Structure Type MOL
InChI Key HSYFXAZMBHUTJZ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
6.62
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.30
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 C28H25N5O2
MW 463.54
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -0.45

Activity Summary

Ki 6 meas. best 8.03
IC50 4 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 8.03 8.005 9.4 2
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.91 7.78 12.2 2
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.57 7.495 26.9 2
MV4-11
CHEMBL613835
 IC50 7.47 7.47 34.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.09 6.99 80.6 2
Mus musculus
CHEMBL375
 IC50 6.84 6.84 144.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 9.4 nM 8.03 Displacement of FAM-labeled ZBA248 from BRD3 BD2 (306 to 417 amino acid residues... 26080064
Bromodomain-containing protein 3 Ki = 10.4 nM 7.98 Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues)... 26080064
Bromodomain-containing protein 2 Ki = 12.2 nM 7.91 Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues)... 26080064
Bromodomain-containing protein 2 Ki = 22.2 nM 7.65 Displacement of FAM-labeled ZBA248 from BRD2 BD2 (349 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 Ki = 26.9 nM 7.57 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
MV4-11 IC50 = 34.0 nM 7.47 Cytotoxicity against human MV4-11 cells harboring MLL1 fusion gene assessed as g... 26080064
Bromodomain-containing protein 4 Ki = 38.0 nM 7.42 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 IC50 = 80.6 nM 7.09 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 IC50 = 129.0 nM 6.89 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Mus musculus IC50 = 144.0 nM 6.84 Cytotoxicity against human MOLM13 cells harboring MLL1 fusion gene assessed as g... 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