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Compound Detail

CHEMBL405345

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CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405345
Phase Preclinical
Structure Type MOL
InChI Key PGKMOUOGPCFQTK-QGZVFWFLSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.93
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.93
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 C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.80

Activity Summary

Ki 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 7.7 6.97 20.0 3
Unchecked
CHEMBL612545
 Ki 7.42 7.42 38.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.36 7.36 44.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.89 6.89 130.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.77 5.77 1690.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.77 5.77 1690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 20.0 nM 7.7 Displacement of [3H]domperidone from dopamine D2 receptor high binding site in S... 21666830
Unchecked Ki = 38.0 nM 7.42 Selectivity ratio of Ki for dopamine D1 receptor to Ki for dopamine D2 receptor ... 19058967
D(2) dopamine receptor Ki = 44.0 nM 7.36 Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum 18251489
D(2) dopamine receptor Ki = 44.0 nM 7.36 Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant 39038276
D(3) dopamine receptor Ki = 130.0 nM 6.89 Displacement of [3H]domperidone from human cloned dopamine D3 receptor high bind... 21666830
D(2) dopamine receptor Ki = 1400.0 nM 5.85 Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprag... 21666830
D(1A) dopamine receptor Ki = 1690.0 nM 5.77 Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum 18251489
D(1A) dopamine receptor Ki = 1690.0 nM 5.77 Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant 39038276

Literature References

PubMed DOI Target Context # Activities
21666830 10.1021/ml1001689 D(2) dopamine receptor 2
21666830 10.1021/ml1001689 D(3) dopamine receptor 2
21666830 10.1021/ml1001689 D(1A) dopamine receptor 2
18251489 10.1021/jm701045j D(1A) dopamine receptor 1
18251489 10.1021/jm701045j D(2) dopamine receptor 1
18251489 10.1021/jm701045j Unchecked 1
19058967 10.1016/j.bmcl.2008.11.025 Unchecked 1
39038276 10.1021/acs.jmedchem.4c00537 D(1A) dopamine receptor 1
39038276 10.1021/acs.jmedchem.4c00537 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine