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Compound Detail

CHEMBL201093

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CN1CCc2ccccc2Cc2ccsc2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201093
Phase Preclinical
Structure Type MOL
InChI Key FHSMMEAYPKEOAQ-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
3.37
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.70
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 C16H19NS
MW 257.40
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.07

Activity Summary

Ki 12 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.4 7.6833 4.0 3
D(1B) dopamine receptor
CHEMBL1850
 Ki 7.82 7.4633 15.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.06 7.06 87.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.04 6.82 92.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.0 6.76 99.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 4.0 nM 8.4 Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated f... -
D(1A) dopamine receptor Ki = 10.7 nM 7.97 Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioli... 16420061
D(1B) dopamine receptor Ki = 15.0 nM 7.82 Binding affinity to human cloned D5 dopamine receptor incubated for 90 mins by r... -
D(1B) dopamine receptor Ki = 33.7 nM 7.47 Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functio... 16420061
D(1B) dopamine receptor Ki = 79.1 nM 7.1 Inhibition of binding to human D5 receptor expressed in HEK 293 cells by radioli... 16420061
D(3) dopamine receptor Ki = 87.0 nM 7.06 Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by r... -
D(2) dopamine receptor Ki = 92.0 nM 7.04 Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functi... 16420061
D(4) dopamine receptor Ki = 99.0 nM 7.0 Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by r... -
D(2) dopamine receptor Ki = 190.0 nM 6.72 Displacement of [3H]spiperone from human cloned D2 dopamine receptor incubated f... -
D(2) dopamine receptor Ki = 198.0 nM 6.7 Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radiol... 16420061
D(1A) dopamine receptor Ki = 207.0 nM 6.68 Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functio... 16420061
D(4) dopamine receptor Ki = 299.0 nM 6.52 Inhibition of binding to human D4 receptor expressed in HEK 293 cells by radioli... 16420061

Literature References

PubMed DOI Target Context # Activities
16420061 10.1021/jm050846j D(1A) dopamine receptor 2
16420061 10.1021/jm050846j D(2) dopamine receptor 2
16420061 10.1021/jm050846j D(1B) dopamine receptor 2
- 10.1039/C5MD00258C D(1A) dopamine receptor 2
- 10.1039/C5MD00258C D(2) dopamine receptor 2
- 10.1039/C5MD00258C D(1B) dopamine receptor 2
16420061 10.1021/jm050846j D(4) dopamine receptor 1
- 10.1039/C5MD00258C D(4) dopamine receptor 1
- 10.1039/C5MD00258C D(3) dopamine receptor 1
- 10.1039/C5MD00258C Unchecked 1

Data from ChEMBL 36 via Core Engine