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Compound Detail

CHEMBL3780802

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CCn1c(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 CHEMBL3780802
Phase Preclinical
Structure Type MOL
InChI Key MYMJQRIIXGBYRP-DLOVCJGASA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

642.2
MW (Da)
-0.11
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.36
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 C18H24I2N6O4
MW 642.24
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.53

Activity Summary

EC50 4 meas. best 7.92
IC50 2 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 EC50 7.92 7.67 12.0 2
Thyrotropin-releasing hormone receptor
CHEMBL2467
 EC50 6.77 6.685 170.0 2
Thyrotropin-releasing hormone receptor 2
CHEMBL3600274
 IC50 4.81 4.81 15620.0 1
Thyrotropin-releasing hormone receptor
CHEMBL2467
 IC50 4.53 4.53 29340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyrotropin-releasing hormone receptor 2 EC50 = 12.0 nM 7.92 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor 2 EC50 = 38.0 nM 7.42 Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor EC50 = 170.0 nM 6.77 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 forma... 26854379
Thyrotropin-releasing hormone receptor EC50 = 249.0 nM 6.6 Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ rele... 26854379
Thyrotropin-releasing hormone receptor 2 IC50 = 15620.0 nM 4.81 Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells prei... 26854379
Thyrotropin-releasing hormone receptor IC50 = 29340.0 nM 4.53 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