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Compound Detail

CHEMBL2334891

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COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334891
Phase Preclinical
Structure Type MOL
InChI Key KDFKJOFJHSVROC-INIZCTEOSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.07
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO4
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.20

Activity Summary

Ki 12 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.35 8.2733 4.5 3
D(1B) dopamine receptor
CHEMBL1850
 Ki 8.02 8.02 9.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.43 7.43 37.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.38 7.2667 41.8 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.11 7.11 77.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 4.5 nM 8.35 Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse... 23332346
D(1A) dopamine receptor Ki = 5.5 nM 8.26 Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant 39038276
D(1A) dopamine receptor Ki = 6.2 nM 8.21 Displacement of [3H]SCH23390 from human 3HA-tagged dopamine D1 receptor expresse... 28214075
D(1B) dopamine receptor Ki = 9.5 nM 8.02 Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293... 28214075
D(1B) dopamine receptor Ki = 9.5 nM 8.02 Binding affinity to D5 receptor (unknown origin) assessed as inhibition constant 39038276
D(3) dopamine receptor Ki = 37.3 nM 7.43 Displacement of [3H]SCH23390 from human FLAG-tagged dopamine D3 receptor express... 28214075
D(3) dopamine receptor Ki = 37.3 nM 7.43 Binding affinity to D3 receptor (unknown origin) assessed as inhibition constant 39038276
D(2) dopamine receptor Ki = 41.8 nM 7.38 Displacement of [3H]SCH23390 from human FLAG-tagged dopamine D2 receptor express... 28214075
D(2) dopamine receptor Ki = 41.8 nM 7.38 Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant 39038276
D(4) dopamine receptor Ki = 77.4 nM 7.11 Displacement of [3H]SCH23390 from human dopamine D4 receptor expressed in HEK293... 28214075
D(4) dopamine receptor Ki = 77.4 nM 7.11 Binding affinity to D4 receptor (unknown origin) assessed as inhibition constant 39038276
D(2) dopamine receptor Ki = 91.0 nM 7.04 Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) express... 23332346

Literature References

PubMed DOI Target Context # Activities
23332346 10.1016/j.bmc.2012.12.016 D(2) dopamine receptor 2
23332346 10.1016/j.bmc.2012.12.016 D(1A) dopamine receptor 2
23332346 10.1016/j.bmc.2012.12.016 5-hydroxytryptamine receptor 1A 2
23332346 10.1016/j.bmc.2012.12.016 5-hydroxytryptamine receptor 2A 2
28214075 10.1016/j.bmcl.2017.01.090 D(1A) dopamine receptor 1
28214075 10.1016/j.bmcl.2017.01.090 D(2) dopamine receptor 1
28214075 10.1016/j.bmcl.2017.01.090 D(3) dopamine receptor 1
28214075 10.1016/j.bmcl.2017.01.090 D(4) dopamine receptor 1
28214075 10.1016/j.bmcl.2017.01.090 D(1B) dopamine receptor 1
39038276 10.1021/acs.jmedchem.4c00537 D(1B) dopamine receptor 1
39038276 10.1021/acs.jmedchem.4c00537 D(1A) dopamine receptor 1
39038276 10.1021/acs.jmedchem.4c00537 D(2) dopamine receptor 1
39038276 10.1021/acs.jmedchem.4c00537 D(3) dopamine receptor 1
39038276 10.1021/acs.jmedchem.4c00537 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine