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Compound Detail

CHEMBL135044

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCc3ccccc3C1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135044
Phase Preclinical
Structure Type MOL
InChI Key USVQLBNHBWWMGD-GMUIIQOCSA-N
Parent Compound CHEMBL1180609
Active Moiety CHEMBL1180609
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.14
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO6
MW 385.42
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.11

Activity Summary

Ki 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.7 9.7 0.2 1
D(2) dopamine receptor
CHEMBL339
 Ki 9.22 8.82 0.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.6 8.6 2.5 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.47 7.47 33.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.92 6.92 120.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.28 6.28 529.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.2 nM 9.7 Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioli... 9435894
D(2) dopamine receptor Ki = 0.6 nM 9.22 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
D(2) dopamine receptor Ki = 2.5 nM 8.6 Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioli... 9435894
D(2) dopamine receptor Ki = 3.8 nM 8.42 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
5-hydroxytryptamine receptor 1A Ki = 33.5 nM 7.47 In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was... 9435894
Adrenergic receptor alpha-1 Ki = 120.0 nM 6.92 In vitro binding affinity against rat cortical homogenate Alpha-1 adrenergic rec... 9435894
D(4) dopamine receptor Ki = 529.0 nM 6.28 Binding affinity at human Dopamine receptor D4 (hD4) using [3H]spiperone radioli... 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
9435894 10.1021/jm9703653 Mus musculus 1

Data from ChEMBL 36 via Core Engine