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Compound Detail

CHEMBL310867

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CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310867
Phase Preclinical
Structure Type MOL
InChI Key PWWITWFCENNJEP-AWEZNQCLSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.31
ALogP
3
HBA
0
HBD
20.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N3
MW 271.41
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.47

Activity Summary

Ki 7 meas. best 9.27
EC50 4 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.27 9.27 0.5 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.55 8.55 2.8 1
D(2) dopamine receptor
CHEMBL3998
 Ki 8.07 8.07 8.6 1
D(2) dopamine receptor
CHEMBL339
 EC50 7.8 7.565 16.0 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 7.75 7.75 18.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.46 7.265 35.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.3 7.3 50.0 1
D(4) dopamine receptor
CHEMBL219
 EC50 6.37 6.37 430.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.54 nM 9.27 Binding affinity of compound measured using [3H]spiperone for the cloned human D... 12161137
D(3) dopamine receptor EC50 = 2.8 nM 8.55 Effective concentration required for agonistic activity against human Dopamine r... 12161137
D(2) dopamine receptor Ki = 8.6 nM 8.07 Binding affinity of compound against Dopamine receptor D2 was measured using [3H... 12161137
D(2) dopamine receptor EC50 = 16.0 nM 7.8 Effective concentration required for agonistic activity against rat Dopamine rec... 12161137
D(1A) dopamine receptor Ki = 18.0 nM 7.75 Binding affinity of compound measured against Dopamine receptor D1 from bovine s... 12161137
D(2) dopamine receptor Ki = 35.0 nM 7.46 Binding affinity of compound measured using [3H]spiperone for the cloned human d... 12161137
D(2) dopamine receptor EC50 = 47.0 nM 7.33 Effective concentration required for agonistic activity against rat D2 short rec... 12161137
D(4) dopamine receptor Ki = 50.0 nM 7.3 Binding affinity of compound measured using [3H]spiperone for the cloned human d... 12161137
D(2) dopamine receptor Ki = 85.0 nM 7.07 Binding affinity of compound measured using [3H]spiperone for the cloned human D... 12161137
D(4) dopamine receptor EC50 = 430.0 nM 6.37 Effective concentration required for agonistic activity against human D4.2 recep... 12161137
5-hydroxytryptamine receptor 1A Ki = 2500.0 nM 5.6 Binding affinity of compound measured for 5-hydroxytryptamine 1A receptor using ... 12161137

Literature References

PubMed DOI Target Context # Activities
12161137 10.1016/s0960-894x(02)00390-6 D(2) dopamine receptor 5
12161137 10.1016/s0960-894x(02)00390-6 D(3) dopamine receptor 2
12161137 10.1016/s0960-894x(02)00390-6 D(4) dopamine receptor 2
12161137 10.1016/s0960-894x(02)00390-6 D(1A) dopamine receptor 1
12161137 10.1016/s0960-894x(02)00390-6 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine