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Compound Detail

CHEMBL4437912

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CCc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437912
Phase Preclinical
Structure Type MOL
InChI Key OKFIQGYGZIGIDI-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.46
ALogP
3
HBA
1
HBD
45.2
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 C20H25N3O
MW 323.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.96

Activity Summary

IC50 4 meas. best 5.72
Ki 3 meas. best 7.08
EC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.08 7.08 82.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.3 6.3 496.0 1
D(4) dopamine receptor
CHEMBL219
 EC50 6.27 6.27 539.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.94 5.94 1159.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 5.72 5.65 1908.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 4.79 4.48 16278.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 82.3 nM 7.08 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(3) dopamine receptor Ki = 496.0 nM 6.3 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 30883109
D(4) dopamine receptor EC50 = 539.0 nM 6.27 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(2) dopamine receptor Ki = 1159.0 nM 5.94 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 30883109
D(4) dopamine receptor IC50 = 1908.0 nM 5.72 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(4) dopamine receptor IC50 = 2622.0 nM 5.58 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(2) dopamine receptor IC50 = 16278.0 nM 4.79 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as s... 30883109
D(2) dopamine receptor IC50 = 67613.0 nM 4.17 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 9
30883109 10.1021/acs.jmedchem.9b00231 D(4) dopamine receptor 9
30883109 10.1021/acs.jmedchem.9b00231 Unchecked 7
30883109 10.1021/acs.jmedchem.9b00231 D(3) dopamine receptor 5
30883109 10.1021/acs.jmedchem.9b00231 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine