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Compound Detail

CHEMBL4848064

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CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)CCCCNC(=O)COc4cccc5c4C(=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 CHEMBL4848064
Phase Preclinical
Structure Type MOL
InChI Key MQPRRCLCHOSXND-RNWYOQHESA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

850.9
MW (Da)
2.46
ALogP
12
HBA
3
HBD
208.6
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 C44H50N8O10
MW 850.93
Aromatic Rings 3
Heavy Atoms 62
NP-Likeness -0.72

Activity Summary

IC50 6 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein cereblon/DNA damage-binding protein 1
CHEMBL4630734
 IC50 9.18 9.18 0.7 1
Protein cereblon/Bromodomain-containing protein 4
CHEMBL4296138
 IC50 7.75 7.75 18.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.47 7.2 33.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein cereblon/DNA damage-binding protein 1 IC50 = 0.667 nM 9.18 Protac activity at His-tagged CRBN/FLAG-tagged DDB1 (unknown origin) in presence... 36170570
Protein cereblon/Bromodomain-containing protein 4 IC50 = 18.0 nM 7.75 Protac activity at Halo-tagged CRBN/Nanoluc fused BRD4 in human HEK293 cells usi... 36170570
Bromodomain-containing protein 4 IC50 = 33.7 nM 7.47 Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histon... 34676032
Bromodomain-containing protein 4 IC50 = 34.0 nM 7.47 Inhibition of His6-tagged recombinant human BRD4 BD1 using (SGRGK(Ac)GGK(Ac)GLGK... 36170570
Bromodomain-containing protein 4 IC50 = 118.0 nM 6.93 Inhibition of recombinant human His-tagged BRD4 BD2 using biotin-labelled histon... 34676032
Bromodomain-containing protein 4 IC50 = 118.0 nM 6.93 Inhibition of His6-tagged recombinant human BRD4 BD2 using (SGRGK(Ac)GGK(Ac)GLGK... 36170570

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