Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL201525

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCc2ccccc2Cc2ccccc2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201525
Phase Preclinical
Structure Type MOL
InChI Key BXOLXXSMCLYDNG-UHFFFAOYSA-N
7
Targets
21
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

251.4
MW (Da)
3.31
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.69
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 C18H21N
MW 251.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.17

Activity Summary

Ki 20 meas. best 8.51
Kd 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Kd 8.7 8.7 2.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 8.51 8.09 3.1 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.46 8.18 3.5 5
D(2) dopamine receptor
CHEMBL217
 Ki 8.07 7.41 8.5 5
D(3) dopamine receptor
CHEMBL234
 Ki 7.32 7.2933 47.5 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.87 6.85 134.0 2
Unchecked
CHEMBL612545
 Ki 6.87 6.87 134.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 1.995 nM 8.7 Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induce... 18534847
D(1B) dopamine receptor Ki = 3.09 nM 8.51 Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functio... 16420061
D(1A) dopamine receptor Ki = 3.467 nM 8.46 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(1A) dopamine receptor Ki = 4.5 nM 8.35 Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioli... 16420061
D(1A) dopamine receptor Ki = 4.5 nM 8.35 Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed i... 17188870
D(1A) dopamine receptor Ki = 4.5 nM 8.35 Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated f... -
D(2) dopamine receptor Ki = 8.47 nM 8.07 Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functi... 16420061
D(1B) dopamine receptor Ki = 11.2 nM 7.95 Inhibition of binding to human D5 receptor expressed in HEK 293 cells by radioli... 16420061
D(1B) dopamine receptor Ki = 11.2 nM 7.95 Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells 17188870
D(1B) dopamine receptor Ki = 11.2 nM 7.95 Binding affinity to human cloned D5 dopamine receptor incubated for 90 mins by r... -
D(1A) dopamine receptor Ki = 40.4 nM 7.39 Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functio... 16420061
D(3) dopamine receptor Ki = 47.5 nM 7.32 Inhibition of binding to human D3 receptor expressed in HEK 293 cells by radioli... 16420061
D(3) dopamine receptor Ki = 52.5 nM 7.28 Binding affinity to human cloned dopamine D3 receptor expressed in CHO cells 17188870
D(3) dopamine receptor Ki = 52.0 nM 7.28 Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by r... -
D(2) dopamine receptor Ki = 56.5 nM 7.25 Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radiol... 16420061
D(2) dopamine receptor Ki = 56.5 nM 7.25 Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed ... 17188870
D(2) dopamine receptor Ki = 56.5 nM 7.25 Displacement of [3H]spiperone from human cloned D2 dopamine receptor incubated f... -
D(2) dopamine receptor Ki = 58.88 nM 7.23 Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor 18534847
D(4) dopamine receptor Ki = 134.0 nM 6.87 Inhibition of binding to human D4 receptor expressed in HEK 293 cells by radioli... 16420061
Unchecked Ki = 134.0 nM 6.87 Binding affinity to human cloned dopamine D4.4 receptor expressed in CHO cells 17188870

Literature References

PubMed DOI Target Context # Activities
17188870 10.1016/j.bmcl.2006.11.093 D(1B) dopamine receptor 2
- 10.1039/C5MD00258C Unchecked 2
16420061 10.1021/jm050846j 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(1A) dopamine receptor 2
16420061 10.1021/jm050846j D(1B) dopamine receptor 2
16420061 10.1021/jm050846j D(2) dopamine receptor 2
17188870 10.1016/j.bmcl.2006.11.093 D(3) dopamine receptor 1
16420061 10.1021/jm050846j D(3) dopamine receptor 1
16420061 10.1021/jm050846j D(4) dopamine receptor 1
17188870 10.1016/j.bmcl.2006.11.093 Unchecked 1
18534847 10.1016/j.bmcl.2008.04.081 D(1A) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 D(2) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 5-hydroxytryptamine receptor 2A 1
- 10.1039/C5MD00258C D(3) dopamine receptor 1
- 10.1039/C5MD00258C D(1A) dopamine receptor 1
- 10.1039/C5MD00258C D(2) dopamine receptor 1
- 10.1039/C5MD00258C D(4) dopamine receptor 1
- 10.1039/C5MD00258C D(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine