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Compound Detail

CHEMBL4207609

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207609
Phase Preclinical
Structure Type MOL
InChI Key VRWRLXQGMJQOAT-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
6.11
ALogP
6
HBA
1
HBD
90.0
PSA (Ų)
0.37
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 C25H20N4O3
MW 424.46
Aromatic Rings 6
Heavy Atoms 32
NP-Likeness -0.28

Activity Summary

IC50 4 meas. best 7.91
Ki 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.55 8.29 2.8 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.91 7.7 12.2 2
MV4-11
CHEMBL613835
 IC50 7.54 7.54 29.0 1
MOLM-13
CHEMBL3706572
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 2.8 nM 8.55 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 Ki = 9.3 nM 8.03 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 IC50 = 12.2 nM 7.91 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
MV4-11 IC50 = 29.0 nM 7.54 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 28463487
Bromodomain-containing protein 4 IC50 = 32.4 nM 7.49 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
MOLM-13 IC50 = 380.0 nM 6.42 Growth inhibition of human MOLM13 cells after 4 days by WST-8 assay 28463487

Literature References

PubMed DOI Target Context # Activities
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 4 4
28463487 10.1021/acs.jmedchem.7b00193 MV4-11 1
28463487 10.1021/acs.jmedchem.7b00193 MOLM-13 1

Data from ChEMBL 36 via Core Engine