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Compound Detail

CHEMBL5091216

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COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091216
Phase Preclinical
Structure Type MOL
InChI Key UZWCUBDJHDWTFV-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
11
PK Parameters
12
Publications
0
Known Names

Molecular Properties

564.0
MW (Da)
4.03
ALogP
8
HBA
2
HBD
109.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30ClN5O5
MW 564.04
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.01 6.8233 98.0 3
Casein kinase I
CHEMBL2111458
 IC50 6.64 6.64 230.0 1
MDA-MB-231
CHEMBL400
 IC50 5.58 5.58 2660.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.45 5.45 3520.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.06 5.06 8700.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.04 5.04 9200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 579.0 ng.hr.mL-1 Rattus norvegicus
AUC 2079.0 ng.hr.mL-1 Rattus norvegicus
AUC 588.0 ng.hr.mL-1 Rattus norvegicus
AUC 2090.0 ng.hr.mL-1 Rattus norvegicus
CL 57.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 420.18 nM Rattus norvegicus
Cmax 365.22 nM Rattus norvegicus
F 32.5 % Rattus norvegicus
T1/2 4.21 hr Rattus norvegicus
T1/2 5.17 hr Rattus norvegicus
Vd 21.1 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 98.0 nM 7.01 Inhibition of BRD4 BD2 (unknown origin) incubated for 2 hrs by TR-FRET assay 34908415
Bromodomain-containing protein 4 IC50 = 180.0 nM 6.75 Inhibition of BRD4 BD1/BD2 (unknown origin) incubated for 2 hrs by TR-FRET assay 34908415
Bromodomain-containing protein 4 IC50 = 193.0 nM 6.71 Inhibition of BRD4 BD1 (unknown origin) incubated for 2 hrs by TR-FRET assay 34908415
Casein kinase I IC50 = 230.0 nM 6.64 Inhibition of CK1 (unknown origin) 34908415
MDA-MB-231 IC50 = 2660.0 nM 5.58 Antiproliferative activity against human MDA-MB-231 cells incubated for 24 hrs b... 34908415
MDA-MB-468 IC50 = 3520.0 nM 5.45 Antiproliferative activity against human MDA-MB-468 cells incubated for 24 hrs b... 34908415
Bromodomain-containing protein 2 IC50 = 8700.0 nM 5.06 Inhibition of BRD2 BD2 (unknown origin) incubated for 2 hrs by TR-FRET assay 34908415
Bromodomain-containing protein 3 IC50 = 9200.0 nM 5.04 Inhibition of BRD3 BD1 (unknown origin) incubated for 2 hrs by TR-FRET assay 34908415

Literature References

PubMed DOI Target Context # Activities
34908415 10.1021/acs.jmedchem.1c01382 MDA-MB-231 19
34908415 10.1021/acs.jmedchem.1c01382 MDA-MB-468 15
34908415 10.1021/acs.jmedchem.1c01382 Mus musculus 14
34908415 10.1021/acs.jmedchem.1c01382 ADMET 11
34908415 10.1021/acs.jmedchem.1c01382 Bromodomain-containing protein 4 10
34908415 10.1021/acs.jmedchem.1c01382 Casein kinase 2 6
34908415 10.1021/acs.jmedchem.1c01382 Unchecked 4
34908415 10.1021/acs.jmedchem.1c01382 Bromodomain-containing protein 2 2
34908415 10.1021/acs.jmedchem.1c01382 Bromodomain-containing protein 3 2
34908415 10.1021/acs.jmedchem.1c01382 Bromodomain testis-specific protein 2
34908415 10.1021/acs.jmedchem.1c01382 Casein kinase I 1
34908415 10.1021/acs.jmedchem.1c01382 MCF-10A 1

Data from ChEMBL 36 via Core Engine