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Compound Detail

CHEMBL4473792

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Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473792
Phase Preclinical
Structure Type MOL
InChI Key AXJOWWAHGHUVEF-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.12
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.92
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 C21H26N2O
MW 322.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.78

Activity Summary

IC50 4 meas. best 5.51
Ki 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.96 6.96 110.4 1
D(4) dopamine receptor
CHEMBL219
 IC50 5.51 5.32 3064.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.43 5.43 3681.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.11 5.11 7824.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 4.35 4.2 44834.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 110.4 nM 6.96 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor IC50 = 3064.0 nM 5.51 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(3) dopamine receptor Ki = 3681.0 nM 5.43 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 30883109
D(4) dopamine receptor IC50 = 7352.0 nM 5.13 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(2) dopamine receptor Ki = 7824.0 nM 5.11 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 30883109
D(2) dopamine receptor IC50 = 44834.0 nM 4.35 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as s... 30883109
D(2) dopamine receptor IC50 = 89153.0 nM 4.05 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