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Compound Detail

CHEMBL4434967

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CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(CCc3ccccc3)C(=O)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434967
Phase Preclinical
Structure Type MOL
InChI Key FFGDTBMYCNEKMA-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.03
ALogP
6
HBA
0
HBD
85.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N2O5P
MW 454.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.13

Activity Summary

Ki 2 meas. best 6.35
IC50 1 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 IC50 7.98 7.98 10.5 1
Unchecked
CHEMBL612545
 Ki 6.35 6.35 446.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin IC50 = 10.47 nM 7.98 Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presenc... 32150414
Unchecked Ki = 446.68 nM 6.35 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex incubated for ... 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