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Compound Detail

CHEMBL136260

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CC(C)N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136260
Phase Preclinical
Structure Type MOL
InChI Key FDUMSXVQMHLSOY-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

401.0
MW (Da)
5.86
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClFN2
MW 400.97
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.22

Activity Summary

IC50 11 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 9.18 8.5167 0.7 3
D(2) dopamine receptor
CHEMBL339
 IC50 8.51 8.405 3.1 2
Rattus norvegicus
CHEMBL376
 IC50 7.7 6.1467 20.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 0.66 nM 9.18 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(1A) dopamine receptor IC50 = 0.82 nM 9.09 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(2) dopamine receptor IC50 = 3.1 nM 8.51 Binding affinity against dopamine receptor D2 7473566
D(2) dopamine receptor IC50 = 5.0 nM 8.3 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 20.0 nM 7.7 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
D(1A) dopamine receptor IC50 = 52.0 nM 7.28 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
Rattus norvegicus IC50 = 100.0 nM 7.0 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
Rattus norvegicus IC50 = 1300.0 nM 5.89 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 2600.0 nM 5.58 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 3500.0 nM 5.46 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 5600.0 nM 5.25 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566

Literature References

PubMed DOI Target Context # Activities
7473566 10.1021/jm00022a004 Rattus norvegicus 8
7473566 10.1021/jm00022a004 D(1A) dopamine receptor 5
7473566 10.1021/jm00022a004 D(2) dopamine receptor 5
7473566 10.1021/jm00022a004 Dopamine receptors; D1 & D2 4
7473566 10.1021/jm00022a004 Mus musculus 2

Data from ChEMBL 36 via Core Engine