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Compound Detail

CHEMBL4794542

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Cl.N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794542
Phase Preclinical
Structure Type MOL
InChI Key OMYOUCJVJYJITH-CQCNNJTASA-N
Parent Compound CHEMBL583068
Active Moiety CHEMBL583068
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

264.6
MW (Da)
2.18
ALogP
2
HBA
3
HBD
74.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H9Cl2F3N4
MW 301.10
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.82

Activity Summary

EC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide FF receptor 2
CHEMBL5952
 EC50 6.4 5.9 398.1 2
Neuropeptide FF receptor 1
CHEMBL5951
 EC50 5.5 5.5 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide FF receptor 2 EC50 = 398.11 nM 6.4 Agonist activity at NPFFR2 (unknown origin) expressed in mouse NIH3T3 cells by r... 32673481
Neuropeptide FF receptor 1 EC50 = 3162.28 nM 5.5 Agonist activity at NPFFR1 (unknown origin) expressed in mouse NIH3T3 cells by r... 32673481
Neuropeptide FF receptor 1 EC50 = 3162.28 nM 5.5 Agonist activity at NPFFR1 (unknown origin) expressed in HEK293T cells harboring... 32673481
Neuropeptide FF receptor 2 EC50 = 3981.07 nM 5.4 Agonist activity at NPFFR2 (unknown origin) expressed in HEK293T cells harboring... 32673481

Literature References

PubMed DOI Target Context # Activities
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 1 4
32673481 10.1021/acs.jmedchem.0c00643 Neuropeptide FF receptor 2 4

Data from ChEMBL 36 via Core Engine