Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4469237

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOP(=O)(OCC)C1(Cc2ccccc2)N=CC2C(=O)N(c3ccccc3)C(=O)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469237
Phase Preclinical
Structure Type MOL
InChI Key RAACRCLRUKGFAS-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
4.08
ALogP
6
HBA
0
HBD
85.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N2O5P
MW 440.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.22

Activity Summary

Ki 2 meas. best 6.59
IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.59 6.59 257.0 1
Nischarin
CHEMBL3923
 IC50 5.12 5.12 7585.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 257.04 nM 6.59 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex incubated for ... 32150414
Nischarin IC50 = 7585.78 nM 5.12 Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presenc... 32150414

Literature References

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

Data from ChEMBL 36 via Core Engine