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Compound Detail

CHEMBL4202675

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cnc4ccccc4c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202675
Phase Preclinical
Structure Type MOL
InChI Key JFRURFNNTUDHLF-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
5.92
ALogP
6
HBA
1
HBD
89.7
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 C26H21N5O2
MW 435.49
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 6.89
Ki 2 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.37 7.12 42.6 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.89 6.645 128.0 2
MV4-11
CHEMBL613835
 IC50 6.37 6.37 423.0 1
MOLM-13
CHEMBL3706572
 IC50 6.14 6.14 716.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 42.6 nM 7.37 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 IC50 = 128.0 nM 6.89 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 Ki = 136.0 nM 6.87 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 IC50 = 397.0 nM 6.4 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
MV4-11 IC50 = 423.0 nM 6.37 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 28463487
MOLM-13 IC50 = 716.0 nM 6.14 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