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Compound Detail

CHEMBL3782037

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CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3782037
Phase Preclinical
Structure Type MOL
InChI Key FEYNLKPAUFBURK-AVGNSLFASA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

516.3
MW (Da)
-0.71
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25IN6O4
MW 516.34
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.54

Activity Summary

EC50 4 meas. best 10.0
IC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 EC50 10.0 9.2 0.1 2
Thyrotropin-releasing hormone receptor
CHEMBL2467
 EC50 8.31 8.1 4.9 2
Thyrotropin-releasing hormone receptor
CHEMBL2467
 IC50 5.93 5.93 1180.0 1
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 IC50 5.61 5.61 2450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyrotropin-releasing hormone receptor 2 EC50 = 0.1 nM 10.0 Agonist activity at mouse TRH-R2 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 = 4.9 nM 8.31 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor EC50 = 13.0 nM 7.89 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor IC50 = 1180.0 nM 5.93 Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells prei... 26854379
Thyrotropin-releasing hormone receptor 2 IC50 = 2450.0 nM 5.61 Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells prei... 26854379

Literature References

PubMed DOI Target Context # Activities
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 Unchecked 3
26854379 10.1016/j.ejmech.2016.01.038 Mus musculus 1

Data from ChEMBL 36 via Core Engine