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Compound Detail

CHEMBL423890

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423890
Phase Preclinical
Structure Type MOL
InChI Key GEOKEKDIFTYNMR-UQKRIMTDSA-N
Parent Compound CHEMBL300571
Active Moiety CHEMBL300571
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.32
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO7
MW 361.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.03

Activity Summary

Ki 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.4 8.82 0.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.96 8.96 1.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.14 8.14 7.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.78 7.78 16.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.81 6.81 156.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.59 6.59 254.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.4 nM 9.4 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
D(3) dopamine receptor Ki = 1.1 nM 8.96 Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioli... 9435894
D(2) dopamine receptor Ki = 5.7 nM 8.24 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
D(2) dopamine receptor Ki = 7.2 nM 8.14 Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioli... 9435894
D(4) dopamine receptor Ki = 16.6 nM 7.78 Binding affinity at human Dopamine receptor D4 (hD4) using [3H]spiperone radioli... 9435894
5-hydroxytryptamine receptor 1A Ki = 156.0 nM 6.81 In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was... 9435894
Adrenergic receptor alpha-1 Ki = 254.0 nM 6.59 In vitro binding affinity against rat cortical homogenate Alpha-1 adrenergic rec... 9435894

Literature References

PubMed DOI Target Context # Activities
9435894 10.1021/jm9703653 D(2) dopamine receptor 4
9435894 10.1021/jm9703653 5-hydroxytryptamine receptor 1A 1
9435894 10.1021/jm9703653 Adrenergic receptor alpha-1 1
9435894 10.1021/jm9703653 D(3) dopamine receptor 1
9435894 10.1021/jm9703653 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine