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Compound Detail

CHEMBL3780633

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Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780633
Phase Preclinical
Structure Type MOL
InChI Key MNYJRTHLXBWSPD-LSJOCFKGSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

628.2
MW (Da)
-0.59
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22I2N6O4
MW 628.21
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

EC50 4 meas. best 9.0
IC50 2 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 EC50 9.0 8.205 1.0 2
Thyrotropin-releasing hormone receptor
CHEMBL2467
 EC50 6.57 5.505 272.0 2
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 IC50 5.65 5.65 2240.0 1
Thyrotropin-releasing hormone receptor
CHEMBL2467
 IC50 4.32 4.32 48030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyrotropin-releasing hormone receptor 2 EC50 = 1.0 nM 9.0 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor 2 EC50 = 39.0 nM 7.41 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor EC50 = 272.0 nM 6.57 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor 2 IC50 = 2240.0 nM 5.65 Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells prei... 26854379
Thyrotropin-releasing hormone receptor EC50 = 36350.0 nM 4.44 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor IC50 = 48030.0 nM 4.32 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 Thyrotropin-releasing hormone receptor 15
26854379 10.1016/j.ejmech.2016.01.038 Thyrotropin-releasing hormone receptor 2 4
26854379 10.1016/j.ejmech.2016.01.038 Unchecked 3
26854379 10.1016/j.ejmech.2016.01.038 Rattus norvegicus 3
26854379 10.1016/j.ejmech.2016.01.038 Mus musculus 1
26854379 10.1016/j.ejmech.2016.01.038 Thyrotropin-releasing hormone-degrading ectoenzyme 1

Data from ChEMBL 36 via Core Engine