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

CHEMBL4093477

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(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093477
Phase Preclinical
Structure Type MOL
InChI Key HHDJZPNFXJLNJK-HSZRJFAPSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.54
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N5O2
MW 487.65
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.11

Activity Summary

EC50 4 meas. best 6.47
IC50 2 meas. best 5.53
Ki 2 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.16 9.16 0.7 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.07 8.07 8.4 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.47 6.195 338.1 4
D(2) dopamine receptor
CHEMBL217
 IC50 5.53 5.435 2971.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.69 nM 9.16 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... 28300398
D(2) dopamine receptor Ki = 8.43 nM 8.07 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... 28300398
D(2) dopamine receptor EC50 = 338.1 nM 6.47 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor EC50 = 458.1 nM 6.34 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 944.0 nM 6.03 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(2) dopamine receptor EC50 = 1153.5 nM 5.94 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor IC50 = 2971.7 nM 5.53 Antagonist activity at human dopamine D2 receptor expressed in forskolin stimula... 28300398
D(2) dopamine receptor IC50 = 4529.0 nM 5.34 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coex... 28300398

Literature References

PubMed DOI Target Context # Activities
28300398 10.1021/acs.jmedchem.6b01875 D(2) dopamine receptor 17
28300398 10.1021/acs.jmedchem.6b01875 Unchecked 2
28300398 10.1021/acs.jmedchem.6b01875 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine