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Compound Detail

CHEMBL3780645

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Cn1cc(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 CHEMBL3780645
Phase Preclinical
Structure Type MOL
InChI Key OFYWNYOFFZRGTD-SRVKXCTJSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

502.3
MW (Da)
-1.19
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.42
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 C17H23IN6O4
MW 502.31
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.47

Activity Summary

EC50 4 meas. best 9.4
IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 EC50 9.4 8.85 0.4 2
Thyrotropin-releasing hormone receptor
CHEMBL2467
 EC50 8.23 7.87 5.9 2
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 IC50 7.16 7.16 69.0 1
Thyrotropin-releasing hormone receptor
CHEMBL2467
 IC50 6.49 6.49 324.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyrotropin-releasing hormone receptor 2 EC50 = 0.4 nM 9.4 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor 2 EC50 = 5.0 nM 8.3 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor EC50 = 5.9 nM 8.23 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor EC50 = 31.0 nM 7.51 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor 2 IC50 = 69.0 nM 7.16 Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells prei... 26854379
Thyrotropin-releasing hormone receptor IC50 = 324.0 nM 6.49 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 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