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Compound Detail

CHEMBL5205994

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COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCOc4ccccc4C(N)=O)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205994
Phase Preclinical
Structure Type MOL
InChI Key NQBBGPWFKFVWGM-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.16
ALogP
7
HBA
2
HBD
125.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O6
MW 461.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.75

Activity Summary

IC50 9 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.42 6.395 379.0 4
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.42 6.42 379.0 1
Bromodomain-containing protein 1
CHEMBL2176774
 IC50 6.36 6.36 440.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.34 5.34 4600.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 144.7 ng.hr.mL-1 Rattus norvegicus
Cmax 57.75 nM Rattus norvegicus
MRT 5.35 hr Rattus norvegicus
T1/2 3.1 hr Rattus norvegicus
Tmax 1.58 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 IC50 = 379.0 nM 6.42 Inhibition of BRD2 (unknown origin) 34998039
Bromodomain-containing protein 4 IC50 = 379.0 nM 6.42 Inhibition of recombinant human BRD4 BD2 measured after 2 hrs by TR-FRET assay 33616410
Bromodomain-containing protein 4 IC50 = 400.0 nM 6.4 Inhibition of BRD4 (unknown origin) 34998039
Bromodomain-containing protein 4 IC50 = 400.0 nM 6.4 Inhibition of BRD4 (unknown origin) 36512711
Bromodomain-containing protein 1 IC50 = 440.0 nM 6.36 Inhibition of BRD1 (unknown origin) 34998039
Bromodomain-containing protein 4 IC50 = 440.0 nM 6.36 Inhibition of recombinant human BRD4 BD1 measured after 2 hrs by TR-FRET assay 33616410
Poly [ADP-ribose] polymerase 1 IC50 = 4600.0 nM 5.34 Inhibition of PARP1 (unknown origin) 34998039
Poly [ADP-ribose] polymerase 1 IC50 = 4600.0 nM 5.34 Inhibition of PARP1 (unknown origin) using NAD+ as substrate incubated for 60 mi... 33616410
Poly [ADP-ribose] polymerase 1 IC50 = 4600.0 nM 5.34 Inhibition of PARP1 (unknown origin) 36512711

Literature References

PubMed DOI Target Context # Activities
34998039 10.1016/j.ejmech.2021.114094 ADMET 5
34998039 10.1016/j.ejmech.2021.114094 Bromodomain-containing protein 4 3
34998039 10.1016/j.ejmech.2021.114094 Poly [ADP-ribose] polymerase 1 2
33616410 10.1021/acs.jmedchem.0c01487 Bromodomain-containing protein 4 2
33616410 10.1021/acs.jmedchem.0c01487 Poly [ADP-ribose] polymerase 1 2
34998039 10.1016/j.ejmech.2021.114094 Bromodomain-containing protein 1 1
34998039 10.1016/j.ejmech.2021.114094 Bromodomain-containing protein 2 1
36512711 10.1021/acs.jmedchem.2c01352 Poly [ADP-ribose] polymerase 1 1
36512711 10.1021/acs.jmedchem.2c01352 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine