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

CHEMBL434665

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
CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434665
Phase Preclinical
Structure Type MOL
InChI Key XTWUNLMHXDDOMD-SNVBAGLBSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.67
ALogP
4
HBA
2
HBD
50.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N3O
MW 231.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.63

Activity Summary

EC50 8 meas. best 9.09
Ki 7 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 9.09 8.415 0.8 2
D(2) dopamine receptor
CHEMBL217
 EC50 9.0 7.745 1.0 6
D(2) dopamine receptor
CHEMBL217
 Ki 8.6 7.59 2.5 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.59 7.14 25.5 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 0.81 nM 9.09 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(2) dopamine receptor EC50 = 1.0 nM 9.0 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(2) dopamine receptor Ki = 2.5 nM 8.6 Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170. 9057850
D(2) dopamine receptor Ki = 2.78 nM 8.56 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor EC50 = 9.1 nM 8.04 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor EC50 = 16.0 nM 7.8 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 17.1 nM 7.77 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(3) dopamine receptor EC50 = 18.3 nM 7.74 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(3) dopamine receptor Ki = 25.5 nM 7.59 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor Ki = 36.0 nM 7.44 Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DP... 9057850
5-hydroxytryptamine receptor 1A Ki = 58.0 nM 7.24 Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displaceme... 9057850
D(2) dopamine receptor EC50 = 111.2 nM 6.95 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 121.9 nM 6.91 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(3) dopamine receptor Ki = 410.0 nM 6.39 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(2) dopamine receptor Ki = 2430.0 nM 5.61 Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK2... 27035329

Literature References

PubMed DOI Target Context # Activities
28300398 10.1021/acs.jmedchem.6b01875 D(2) dopamine receptor 8
27035329 10.1021/acs.jmedchem.5b01612 D(2) dopamine receptor 6
27035329 10.1021/acs.jmedchem.5b01612 D(3) dopamine receptor 6
9057850 10.1021/jm960360q Mus musculus 3
27035329 10.1021/acs.jmedchem.5b01612 Unchecked 2
9057850 10.1021/jm960360q Muscarinic acetylcholine receptor 1
9057850 10.1021/jm960360q 5-hydroxytryptamine receptor 2A 1
9057850 10.1021/jm960360q Opioid receptors; mu/kappa/delta 1
9057850 10.1021/jm960360q D(4) dopamine receptor 1
9057850 10.1021/jm960360q D(1A) dopamine receptor 1
9057850 10.1021/jm960360q D(2) dopamine receptor 1
9057850 10.1021/jm960360q GABA-A receptor; anion channel 1
9057850 10.1021/jm960360q Adrenergic receptor beta 1
9057850 10.1021/jm960360q Adrenergic receptor alpha-2 1
9057850 10.1021/jm960360q Adrenergic receptor alpha-1 1
9057850 10.1021/jm960360q 5-hydroxytryptamine receptor 1A 1
9057850 10.1021/jm960360q D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine