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

CHEMBL13668

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
CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13668
Phase Preclinical
Structure Type MOL
InChI Key GOTMKOSCLKVOGG-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
3.67
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO
MW 287.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.17

Activity Summary

IC50 8 meas. best 9.51
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 IC50 9.51 7.994 0.3 5
D(1B) dopamine receptor
CHEMBL1850
 IC50 9.25 9.25 0.6 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.92 8.915 1.2 2
Unchecked
CHEMBL612545
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 0.31 nM 9.51 Displacement of [3H]SCH23390 from human recombinant Dopamine D1 receptor express... 26988801
D(1A) dopamine receptor IC50 = 0.31 nM 9.51 Displacement of [3H]SCH 23390 from human recombinant dopamine D1 receptor expres... 27876250
D(1B) dopamine receptor IC50 = 0.56 nM 9.25 Displacement of [3H]SCH23390 from human recombinant Dopamine D5 receptor express... 26988801
D(1B) dopamine receptor IC50 = 0.56 nM 9.25 Displacement of [3H]SCH 23390 from human recombinant D5 receptor expressed in GH... 27876250
D(1A) dopamine receptor Ki = 1.2 nM 8.92 Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse... 23332346
D(1A) dopamine receptor Ki = 1.24 nM 8.91 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
Unchecked IC50 = 2.4 nM 8.62 Antagonist activity at rhesus monkey D1 receptor expressed in HEK293 cells asses... 27688181
D(1A) dopamine receptor IC50 = 2.52 nM 8.6 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor IC50 = 600.0 nM 6.22 Antagonist activity at dopamine D1 receptor (unknown origin) expressed in HEK293... 23332346
D(1A) dopamine receptor IC50 = 740.0 nM 6.13 [35S]GTPγS Binding Assay: For detecting the agonism action of the compounds, the... -

Literature References

PubMed DOI Target Context # Activities
23332346 10.1016/j.bmc.2012.12.016 D(1A) dopamine receptor 6
23332346 10.1016/j.bmc.2012.12.016 5-hydroxytryptamine receptor 1A 4
23332346 10.1016/j.bmc.2012.12.016 D(2) dopamine receptor 4
23332346 10.1016/j.bmc.2012.12.016 5-hydroxytryptamine receptor 2A 2
26988801 10.1016/j.bmc.2016.03.006 D(1B) dopamine receptor 1
26988801 10.1016/j.bmc.2016.03.006 D(1A) dopamine receptor 1
27876250 10.1016/j.bmc.2016.11.014 D(1B) dopamine receptor 1
27876250 10.1016/j.bmc.2016.11.014 D(1A) dopamine receptor 1
27688181 10.1016/j.ejmech.2016.09.036 Unchecked 1

Data from ChEMBL 36 via Core Engine