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Compound Detail

CHEMBL4450506

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CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450506
Phase Preclinical
Structure Type MOL
InChI Key AOHIJBRGGKXQOP-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.8
MW (Da)
4.79
ALogP
6
HBA
0
HBD
85.3
PSA (Ų)
0.42
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 C22H21ClFN2O5P
MW 478.84
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.82

Activity Summary

Ki 9 meas. best 8.61
IC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.61 7.2233 2.5 6
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.28 6.775 53.0 2
Cholecystokinin receptor type A
CHEMBL1901
 IC50 5.23 5.23 5940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.455 nM 8.61 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414
Unchecked Ki = 2.754 nM 8.56 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex incubated for ... 32150414
Unchecked Ki = 2.8 nM 8.55 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex incubated for ... 32150414
Alpha-2A adrenergic receptor Ki = 53.0 nM 7.28 Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incuba... 32150414
Unchecked Ki = 120.23 nM 6.92 Displacement of [3H]2-BFI from I2IR in Sprague-Dawley rat brain cortex incubated... 32150414
Unchecked Ki = 389.05 nM 6.41 Displacement of [3H]2-BFI from I2IR in Swiss mouse brain cortex incubated for 45... 32150414
Alpha-2A adrenergic receptor Ki = 537.03 nM 6.27 Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incuba... 32150414
Cholecystokinin receptor type A IC50 = 5940.0 nM 5.23 Displacement of [125I]CCK-8s from human CCKA incubated for 60 mins by scintillat... 32150414
Unchecked Ki = 51286.14 nM 4.29 Displacement of [3H]2-BFI from I2IR in human brain frontal cortex assessed as bi... 32150414

Literature References

PubMed DOI Target Context # Activities
32150414 10.1021/acs.jmedchem.9b02080 Mus musculus 12
32150414 10.1021/acs.jmedchem.9b02080 Unchecked 9
32150414 10.1021/acs.jmedchem.9b02080 No relevant target 7
32150414 10.1021/acs.jmedchem.9b02080 ADMET 3
32150414 10.1021/acs.jmedchem.9b02080 Alpha-2A adrenergic receptor 2
32150414 10.1021/acs.jmedchem.9b02080 Nischarin 2
32150414 10.1021/acs.jmedchem.9b02080 HeLa 2
32150414 10.1021/acs.jmedchem.9b02080 Vero 2
32150414 10.1021/acs.jmedchem.9b02080 MDCK 2
32150414 10.1021/acs.jmedchem.9b02080 MT4 2
32150414 10.1021/acs.jmedchem.9b02080 Rattus norvegicus 2
32150414 10.1021/acs.jmedchem.9b02080 Cytochrome P450 1A2 1
32150414 10.1021/acs.jmedchem.9b02080 Cytochrome P450 2C9 1
32150414 10.1021/acs.jmedchem.9b02080 Cytochrome P450 2C19 1
32150414 10.1021/acs.jmedchem.9b02080 MRC5 1
32150414 10.1021/acs.jmedchem.9b02080 Cytochrome P450 3A4 1
32150414 10.1021/acs.jmedchem.9b02080 Cytochrome P450 2D6 1
32150414 10.1021/acs.jmedchem.9b02080 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32150414 10.1021/acs.jmedchem.9b02080 Cholecystokinin receptor type A 1
32150414 10.1021/acs.jmedchem.9b02080 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine