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Compound Detail

CHEMBL2030550

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CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030550
Phase Preclinical
Structure Type MOL
InChI Key ZJMDTBBCNMGFMS-SAPNQHFASA-N
2
Targets
8
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
4.27
ALogP
3
HBA
0
HBD
30.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrN3
MW 382.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 IC50 8.02 7.795 9.5 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.54 7.45 29.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 137316666.69 ng.hr.mL-1 Mus musculus
CL 121.0 mL.min-1.kg-1 Mus musculus
Cmax 245.87 nM Mus musculus
F 72.0 % Mus musculus
T1/2 1.267 hr Mus musculus
T1/2 10.57 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 9.5 nM 8.02 Inverse agonist activity at PPARbeta/delta in mouse C2C12 cells assessed as inhi... 22369181
Peroxisome proliferator-activated receptor delta IC50 = 26.9 nM 7.57 Displacement of fluormone Pan-PPAR Green from mouse recombinant GST-tagged PPARb... 22369181
Peroxisome proliferator-activated receptor delta IC50 = 29.0 nM 7.54 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 20 mins by TR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 30.4 nM 7.52 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 32.7 nM 7.49 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 37.0 nM 7.43 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 40.1 nM 7.4 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 48.0 nM 7.32 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 24 hrs by TR-... 26707845

Literature References

PubMed DOI Target Context # Activities
22369181 10.1021/jm2017122 Peroxisome proliferator-activated receptor delta 7
22369181 10.1021/jm2017122 Mus musculus 7
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor delta 6
22369181 10.1021/jm2017122 Peroxisome proliferator-activated receptor alpha 2
22369181 10.1021/jm2017122 Peroxisome proliferator-activated receptor gamma 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22369181 10.1021/jm2017122 Macrophage 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine