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Compound Detail

CHEMBL4854720

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CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)COCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854720
Phase Preclinical
Structure Type MOL
InChI Key QMWODUXCOTUXJT-HKIGIVDHSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

852.9
MW (Da)
1.76
ALogP
13
HBA
3
HBD
217.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H48N8O11
MW 852.90
Aromatic Rings 3
Heavy Atoms 62
NP-Likeness -0.83

Activity Summary

IC50 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein cereblon/DNA damage-binding protein 1
CHEMBL4630734
 IC50 8.85 8.85 1.4 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.0 7.4825 9.9 4
Protein cereblon/Bromodomain-containing protein 4
CHEMBL4296138
 IC50 7.77 7.77 16.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein cereblon/DNA damage-binding protein 1 IC50 = 1.41 nM 8.85 Protac activity at His-tagged CRBN/FLAG-tagged DDB1 (unknown origin) in presence... 36170570
Bromodomain-containing protein 4 IC50 = 9.9 nM 8.0 Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histon... 34676032
Bromodomain-containing protein 4 IC50 = 10.0 nM 8.0 Inhibition of His6-tagged recombinant human BRD4 BD1 using (SGRGK(Ac)GGK(Ac)GLGK... 36170570
Protein cereblon/Bromodomain-containing protein 4 IC50 = 16.9 nM 7.77 Protac activity at Halo-tagged CRBN/Nanoluc fused BRD4 in human HEK293 cells usi... 36170570
Bromodomain-containing protein 4 IC50 = 108.0 nM 6.97 Inhibition of His6-tagged recombinant human BRD4 BD2 using (SGRGK(Ac)GGK(Ac)GLGK... 36170570
Bromodomain-containing protein 4 IC50 = 109.0 nM 6.96 Inhibition of recombinant human His-tagged BRD4 BD2 using biotin-labelled histon... 34676032

Literature References

PubMed DOI Target Context # Activities
34676032 10.1021/acsmedchemlett.1c00487 Bromodomain-containing protein 4 2
36170570 10.1021/acs.jmedchem.2c00877 Bromodomain-containing protein 4 2
36170570 10.1021/acs.jmedchem.2c00877 ADMET 2
36170570 10.1021/acs.jmedchem.2c00877 No relevant target 1
36170570 10.1021/acs.jmedchem.2c00877 Protein cereblon/DNA damage-binding protein 1 1
36170570 10.1021/acs.jmedchem.2c00877 Protein cereblon/Bromodomain-containing protein 4 1
36170570 10.1021/acs.jmedchem.2c00877 Unchecked 1

Data from ChEMBL 36 via Core Engine