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Compound Detail

CHEMBL77395

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Fc1ccc2[nH]c(CN3CCN(c4ccccn4)CC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77395
Phase Preclinical
Structure Type MOL
InChI Key PQOIDBZLMJMYCD-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.02
ALogP
3
HBA
1
HBD
35.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FN4
MW 310.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.27

Activity Summary

EC50 6 meas. best 7.66
Ki 6 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.44 8.44 3.6 1
D(4) dopamine receptor
CHEMBL3361
 EC50 7.66 7.55 22.0 2
D(4) dopamine receptor
CHEMBL219
 EC50 7.5 7.5 32.0 2
D(2) dopamine receptor
CHEMBL339
 EC50 7.26 6.77 55.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.92 6.92 120.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.7 6.7 200.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 6.52 6.52 300.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.4 6.4 400.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 3.6 nM 8.44 Binding affinity towards human D4.4 receptor 15239663
D(4) dopamine receptor EC50 = 22.0 nM 7.66 In vitro effective concentration tested on HEK293 cells co-transfected with ferr... 15239663
D(4) dopamine receptor EC50 = 32.0 nM 7.5 Effective concentration against human Dopamine receptor D4 15084133
D(4) dopamine receptor EC50 = 32.0 nM 7.5 In vitro effective concentration tested on HEK293 cells co-transfected with huma... 15239663
D(4) dopamine receptor EC50 = 36.0 nM 7.44 In vitro effective concentration tested on HEK293 cells co-transfected with rat ... 15239663
D(2) dopamine receptor EC50 = 55.0 nM 7.26 In vitro effective concentration tested on HEK293 cells co-transfected with rat ... 15239663
D(2) dopamine receptor Ki = 120.0 nM 6.92 Binding affinity towards human Dopamine receptor D2 15239663
5-hydroxytryptamine receptor 1A Ki = 200.0 nM 6.7 Binding affinity towards human 5-hydroxytryptamine 1A receptor 15239663
Kappa-type opioid receptor Ki = 300.0 nM 6.52 Binding affinity towards human Opioid receptor kappa 1 15239663
Adrenergic receptor alpha-2 Ki = 400.0 nM 6.4 Binding affinity towards human alpha-2 adrenergic receptor 15239663
D(2) dopamine receptor EC50 = 527.0 nM 6.28 In vitro effective concentration tested on HEK293 cells co-transfected with ferr... 15239663
D(3) dopamine receptor Ki = 560.0 nM 6.25 Binding affinity towards human Dopamine receptor D3 15239663

Literature References

PubMed DOI Target Context # Activities
15239663 10.1021/jm030505a D(4) dopamine receptor 7
15239663 10.1021/jm030505a D(2) dopamine receptor 6
15084133 10.1021/jm0305669 D(4) dopamine receptor 2
15239663 10.1021/jm030505a Rattus norvegicus 2
15239663 10.1021/jm030505a D(3) dopamine receptor 1
15239663 10.1021/jm030505a Kappa-type opioid receptor 1
15239663 10.1021/jm030505a 5-hydroxytryptamine receptor 1A 1
15239663 10.1021/jm030505a Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine