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Compound Detail

CHEMBL201170

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CN1CCc2ccccc2Cc2ccc(O)cc2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201170
Phase Preclinical
Structure Type MOL
InChI Key ODBZJKXOIQSFOA-UHFFFAOYSA-N
7
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
3.01
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21NO
MW 267.37
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.17

Activity Summary

Ki 25 meas. best 9.45
Kd 1 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 9.45 9.325 0.4 6
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Kd 9.19 9.19 0.6 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 8.82 8.8117 1.5 6
D(4) dopamine receptor
CHEMBL219
 Ki 7.95 7.95 11.3 2
Unchecked
CHEMBL612545
 Ki 7.95 7.95 11.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.76 7.6433 17.4 6
D(3) dopamine receptor
CHEMBL234
 Ki 7.33 7.3225 47.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 0.3548 nM 9.45 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(1A) dopamine receptor Ki = 0.39 nM 9.41 Displacement of [3H]SCH 23390 from D1 dopamine receptor 16539400
D(1A) dopamine receptor Ki = 0.39 nM 9.41 Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed i... 17188870
D(1A) dopamine receptor Ki = 0.39 nM 9.41 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO ce... 19744859
D(1A) dopamine receptor Ki = 0.4 nM 9.4 Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated f... -
5-hydroxytryptamine receptor 2A Kd = 0.6457 nM 9.19 Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induce... 18534847
D(1A) dopamine receptor Ki = 1.35 nM 8.87 Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium ass... 16539400
D(1B) dopamine receptor Ki = 1.5 nM 8.82 Binding affinity to D5 dopamine receptor by radioligand binding assay 16539400
D(1B) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK29... 17676831
D(1B) dopamine receptor Ki = 1.5 nM 8.82 Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells 17188870
D(1B) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO ce... 19744859
D(1B) dopamine receptor Ki = 1.5 nM 8.82 Binding affinity to human cloned D5 dopamine receptor incubated for 90 mins by r... -
D(1B) dopamine receptor Ki = 1.69 nM 8.77 Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium ass... 16539400
Unchecked Ki = 11.3 nM 7.95 Binding affinity to human cloned dopamine D4.4 receptor expressed in CHO cells 17188870
D(4) dopamine receptor Ki = 11.3 nM 7.95 Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by r... -
D(4) dopamine receptor Ki = 11.3 nM 7.95 Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO c... 19744859
D(2) dopamine receptor Ki = 17.5 nM 7.76 Displacement of [3H]spiperone from D2L dopamine receptor 16539400
D(2) dopamine receptor Ki = 17.5 nM 7.76 Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed ... 17188870
D(2) dopamine receptor Ki = 17.38 nM 7.76 Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor 18534847
D(2) dopamine receptor Ki = 17.5 nM 7.76 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 19744859

Literature References

PubMed DOI Target Context # Activities
19744859 10.1016/j.bmc.2009.08.028 D(1A) dopamine receptor 3
19744859 10.1016/j.bmc.2009.08.028 D(2) dopamine receptor 3
16539400 10.1021/jm051237e D(2) dopamine receptor 2
16539400 10.1021/jm051237e D(3) dopamine receptor 2
16539400 10.1021/jm051237e D(1B) dopamine receptor 2
16539400 10.1021/jm051237e D(1A) dopamine receptor 2
17188870 10.1016/j.bmcl.2006.11.093 D(1A) dopamine receptor 2
17188870 10.1016/j.bmcl.2006.11.093 D(2) dopamine receptor 2
17188870 10.1016/j.bmcl.2006.11.093 D(1B) dopamine receptor 2
- 10.1039/C5MD00258C Unchecked 1
- 10.1039/C5MD00258C D(1A) dopamine receptor 1
- 10.1039/C5MD00258C D(3) dopamine receptor 1
19744859 10.1016/j.bmc.2009.08.028 D(1B) dopamine receptor 1
19744859 10.1016/j.bmc.2009.08.028 D(4) dopamine receptor 1
19744859 10.1016/j.bmc.2009.08.028 D(3) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 5-hydroxytryptamine receptor 2A 1
18534847 10.1016/j.bmcl.2008.04.081 D(2) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 D(1A) dopamine receptor 1
17188870 10.1016/j.bmcl.2006.11.093 Unchecked 1
17188870 10.1016/j.bmcl.2006.11.093 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine