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Compound Detail

CHEMBL3780746

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Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780746
Phase Preclinical
Structure Type MOL
InChI Key XXLSGXOKOYWUNH-SRVKXCTJSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
-1.04
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23BrN6O4
MW 455.31
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

EC50 4 meas. best 9.34
IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 EC50 9.34 8.87 0.5 2
Thyrotropin-releasing hormone receptor
CHEMBL2467
 EC50 8.47 8.01 3.4 2
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 IC50 6.85 6.85 140.0 1
Thyrotropin-releasing hormone receptor
CHEMBL2467
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyrotropin-releasing hormone receptor 2 EC50 = 0.46 nM 9.34 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor EC50 = 3.4 nM 8.47 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor 2 EC50 = 4.0 nM 8.4 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor EC50 = 28.0 nM 7.55 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor 2 IC50 = 140.0 nM 6.85 Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells prei... 26854379
Thyrotropin-releasing hormone receptor IC50 = 170.0 nM 6.77 Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells prei... 26854379

Literature References

PubMed DOI Target Context # Activities
26854379 10.1016/j.ejmech.2016.01.038 Unchecked 3
26854379 10.1016/j.ejmech.2016.01.038 Thyrotropin-releasing hormone receptor 2 3
26854379 10.1016/j.ejmech.2016.01.038 Thyrotropin-releasing hormone receptor 3
26854379 10.1016/j.ejmech.2016.01.038 Mus musculus 1

Data from ChEMBL 36 via Core Engine