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Compound Detail

CHEMBL4454147

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CCOP(=O)(OCC)C1(c2ccc(F)cc2)N=CC2C(=O)N(c3ccccc3)C(=O)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454147
Phase Preclinical
Structure Type MOL
InChI Key NRTOQQUFECNALA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.13
ALogP
6
HBA
0
HBD
85.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22FN2O5P
MW 444.40
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.77 6.77 169.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 169.82 nM 6.77 Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incuba... 32150414

Literature References

PubMed DOI Target Context # Activities
32150414 10.1021/acs.jmedchem.9b02080 Unchecked 1
32150414 10.1021/acs.jmedchem.9b02080 Alpha-2A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine