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Compound Detail

CHEMBL343922

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CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343922
Phase Preclinical
Structure Type MOL
InChI Key XPYXUCFHJJCHDH-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
5.62
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.65
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClFN2
MW 398.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.18

Activity Summary

IC50 9 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 9.07 8.7567 0.8 3
D(2) dopamine receptor
CHEMBL339
 IC50 8.35 8.0167 4.5 3
Rattus norvegicus
CHEMBL376
 IC50 6.82 6.2433 150.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 0.85 nM 9.07 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(1A) dopamine receptor IC50 = 0.96 nM 9.02 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(2) dopamine receptor IC50 = 4.5 nM 8.35 Binding affinity against dopamine receptor D2 7473566
D(1A) dopamine receptor IC50 = 6.6 nM 8.18 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(2) dopamine receptor IC50 = 10.0 nM 8.0 Binding affinity against dopamine receptor D2 7473566
D(2) dopamine receptor IC50 = 20.0 nM 7.7 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 150.0 nM 6.82 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 690.0 nM 6.16 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
Rattus norvegicus IC50 = 1800.0 nM 5.75 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566

Literature References

PubMed DOI Target Context # Activities
7473566 10.1021/jm00022a004 D(1A) dopamine receptor 5
7473566 10.1021/jm00022a004 D(2) dopamine receptor 5
7473566 10.1021/jm00022a004 Rattus norvegicus 5
7473566 10.1021/jm00022a004 Dopamine receptors; D1 & D2 5
7473566 10.1021/jm00022a004 Mus musculus 2

Data from ChEMBL 36 via Core Engine