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Compound Detail

CHEMBL4215403

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C4CC4)n[nH]c3C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215403
Phase Preclinical
Structure Type MOL
InChI Key VMFXJMOASBHFCY-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.97
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O2
MW 414.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.55

Activity Summary

IC50 4 meas. best 8.22
Ki 2 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.57 8.36 2.7 2
MV4-11
CHEMBL613835
 IC50 8.22 8.22 6.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.93 7.775 11.7 2
MOLM-13
CHEMBL3706572
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 2.7 nM 8.57 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
MV4-11 IC50 = 6.0 nM 8.22 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 28463487
Bromodomain-containing protein 4 Ki = 7.0 nM 8.15 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 IC50 = 11.7 nM 7.93 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 IC50 = 24.1 nM 7.62 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
MOLM-13 IC50 = 36.0 nM 7.44 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 Mus musculus 3
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