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

CHEMBL4588808

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
Cc1cccc(NC(=O)CCN2CCN(c3ncccn3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588808
Phase Preclinical
Structure Type MOL
InChI Key LPWRTRRXYPVJKD-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
1.94
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N5O
MW 325.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.30

Activity Summary

Ki 6 meas. best 7.48
IC50 3 meas. best 6.37
EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.48 6.88 33.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.37 6.02 430.0 2
D(4) dopamine receptor
CHEMBL219
 EC50 6.25 6.25 568.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.83 5.78 1490.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.34 5.185 4530.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 4.93 4.93 11847.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor IC50 = 430.0 nM 6.37 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(4) dopamine receptor Ki = 526.0 nM 6.28 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor EC50 = 568.0 nM 6.25 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(2) dopamine receptor Ki = 1490.0 nM 5.83 Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK29... 30883109
D(2) dopamine receptor Ki = 1850.0 nM 5.73 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 30883109
D(4) dopamine receptor IC50 = 2120.0 nM 5.67 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(3) dopamine receptor Ki = 4530.0 nM 5.34 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 30883109
D(3) dopamine receptor Ki = 9350.0 nM 5.03 Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293... 30883109
D(2) dopamine receptor IC50 = 11847.0 nM 4.93 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as i... 30883109

Literature References

PubMed DOI Target Context # Activities
30883109 10.1021/acs.jmedchem.9b00231 D(2) dopamine receptor 10
30883109 10.1021/acs.jmedchem.9b00231 D(4) dopamine receptor 10
30883109 10.1021/acs.jmedchem.9b00231 Unchecked 9
30883109 10.1021/acs.jmedchem.9b00231 D(3) dopamine receptor 6
30883109 10.1021/acs.jmedchem.9b00231 D(1A) dopamine receptor 2
30883109 10.1021/acs.jmedchem.9b00231 D(1B) dopamine receptor 2
30883109 10.1021/acs.jmedchem.9b00231 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine