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Compound Detail

CHEMBL4442548

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CCc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442548
Phase Preclinical
Structure Type MOL
InChI Key FJYJGNZBZKNLBF-UHFFFAOYSA-N
3
Targets
14
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.40
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.92
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 C19H24N4O
MW 324.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.48

Activity Summary

EC50 5 meas. best 7.54
IC50 5 meas. best 6.43
Ki 4 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.65 7.91 2.2 2
D(4) dopamine receptor
CHEMBL219
 EC50 7.54 7.21 28.7 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.43 6.155 370.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.22 6.22 603.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.83 5.83 1490.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.8 5.605 1600.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 5.56 5.56 2755.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 4.39 4.22 40466.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 4.05 4.05 88205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.23 nM 8.65 Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor EC50 = 28.7 nM 7.54 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(4) dopamine receptor Ki = 67.9 nM 7.17 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor EC50 = 133.0 nM 6.88 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(4) dopamine receptor IC50 = 370.0 nM 6.43 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(2) dopamine receptor Ki = 603.0 nM 6.22 Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK29... 30883109
D(4) dopamine receptor IC50 = 1311.0 nM 5.88 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(3) dopamine receptor Ki = 1490.0 nM 5.83 Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293... 30883109
D(2) dopamine receptor EC50 = 1600.0 nM 5.8 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhi... 30883109
D(3) dopamine receptor EC50 = 2755.0 nM 5.56 Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(2) dopamine receptor EC50 = 3887.0 nM 5.41 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as indu... 30883109
D(2) dopamine receptor IC50 = 40466.0 nM 4.39 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as s... 30883109
D(2) dopamine receptor IC50 = 88447.0 nM 4.05 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as i... 30883109
D(3) dopamine receptor IC50 = 88205.0 nM 4.05 Antagonist activity at human D3 receptor expressed in CHOK1 cells assessed as in... 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 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine