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Compound Detail

CHEMBL283489

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CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283489
Phase Preclinical
Structure Type MOL
InChI Key WZJSIHGOLMMBAL-INIZCTEOSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.92
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO
MW 279.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.83

Activity Summary

Ki 8 meas. best 7.46
IC50 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 7.46 7.14 35.0 3
Dopamine receptor
CHEMBL2093868
 Ki 6.64 6.58 229.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 5.85 5.85 1413.0 3
Tyrosine 3-monooxygenase
CHEMBL1969
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 35.0 nM 7.46 Compound was evaluated for its ability to inhibit Dopamine receptor D2 in rat st... 1671415
D(2) dopamine receptor Ki = 105.0 nM 6.98 Binding affinity against Dopamine receptor D2 from rat brain corpus striatal pre... 3385732
D(2) dopamine receptor Ki = 105.0 nM 6.98 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
Dopamine receptor Ki = 229.0 nM 6.64 Binding affinity against dopamine agonist sites from rat brain corpus striatal p... 3385732
Dopamine receptor Ki = 305.0 nM 6.52 Compound was evaluated for its ability to inhibit Striatal Dopamine receptor in ... 1671415
D(1A) dopamine receptor Ki = 1414.0 nM 5.85 Compound was evaluated for its ability to inhibit Dopamine receptor D1 in rat st... 1671415
D(1A) dopamine receptor Ki = 1413.0 nM 5.85 Binding affinity against Dopamine receptor D1 from rat brain corpus striatal pre... 3385732
D(1A) dopamine receptor Ki = 1413.0 nM 5.85 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858
Tyrosine 3-monooxygenase IC50 = 87000.0 nM 4.06 Inhibition of tyrosine hydroxylase 17228858

Literature References

PubMed DOI Target Context # Activities
3385732 10.1021/jm00402a024 Rattus norvegicus 10
1671415 10.1021/jm00105a005 Dopamine receptor 1
1671415 10.1021/jm00105a005 D(1A) dopamine receptor 1
1671415 10.1021/jm00105a005 D(2) dopamine receptor 1
1671415 10.1021/jm00105a005 Dopamine D1 and D2 receptor 1
3385732 10.1021/jm00402a024 D(1A) dopamine receptor 1
3385732 10.1021/jm00402a024 D(2) dopamine receptor 1
3385732 10.1021/jm00402a024 Dopamine receptor 1
3385732 10.1021/jm00402a024 Dopamine D1 and D2 receptor 1
17228858 10.1021/jm060959i Tyrosine 3-monooxygenase 1
17228858 10.1021/jm060959i D(1A) dopamine receptor 1
17228858 10.1021/jm060959i D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine