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Compound Detail

CHEMBL4448320

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Cc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448320
Phase Preclinical
Structure Type MOL
InChI Key AJADIMFRRRXJAI-UHFFFAOYSA-N
3
Targets
12
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.15
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O
MW 310.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.71

Activity Summary

EC50 5 meas. best 8.44
Ki 4 meas. best 8.72
IC50 3 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.72 7.695 1.9 2
D(4) dopamine receptor
CHEMBL219
 EC50 8.44 7.425 3.6 2
D(4) dopamine receptor
CHEMBL219
 IC50 7.08 6.79 82.7 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.12 5.35 763.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.48 5.48 3320.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 5.2 5.2 6354.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.19 5.19 6480.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 4.8 4.8 16010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.89 nM 8.72 Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor EC50 = 3.6 nM 8.44 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(4) dopamine receptor IC50 = 82.7 nM 7.08 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(4) dopamine receptor Ki = 212.0 nM 6.67 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor IC50 = 313.0 nM 6.5 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(4) dopamine receptor EC50 = 394.0 nM 6.41 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(2) dopamine receptor EC50 = 763.0 nM 6.12 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhi... 30883109
D(2) dopamine receptor Ki = 3320.0 nM 5.48 Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK29... 30883109
D(3) dopamine receptor EC50 = 6354.0 nM 5.2 Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(3) dopamine receptor Ki = 6480.0 nM 5.19 Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293... 30883109
D(2) dopamine receptor IC50 = 16010.0 nM 4.8 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as i... 30883109
D(2) dopamine receptor EC50 = 26175.0 nM 4.58 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as indu... 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