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Compound Detail

CHEMBL337228

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O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CCC(CNCc1ccccc1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337228
Phase Preclinical
Structure Type MOL
InChI Key GOHZILRCASNQHS-UHFFFAOYSA-N
Parent Compound CHEMBL1184179
Active Moiety CHEMBL1184179
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

303.8
MW (Da)
3.53
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.91
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 C19H20ClNO6
MW 393.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.10

Activity Summary

Ki 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.0 8.575 1.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.31 8.31 4.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.3 8.3 5.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.28 8.28 5.2 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.16 7.16 69.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.41 6.41 387.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.0 nM 9.0 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
D(4) dopamine receptor Ki = 4.9 nM 8.31 Binding affinity in humans Dopamine receptor D4 expressed in CHO cells was deter... 9435894
D(3) dopamine receptor Ki = 5.0 nM 8.3 Binding affinity in human Dopamine receptor D3 expressed in CHO cells was determ... 9435894
D(2) dopamine receptor Ki = 5.2 nM 8.28 Binding affinity in humans to Dopamine receptor D2 expressed in CHO cells was de... 9435894
D(2) dopamine receptor Ki = 7.1 nM 8.15 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
Adrenergic receptor alpha-1 Ki = 69.0 nM 7.16 In vitro binding affinity against rat cortical homogenate Alpha-1 adrenergic rec... 9435894
5-hydroxytryptamine receptor 1A Ki = 387.0 nM 6.41 In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was... 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