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Compound Detail

CHEMBL216393

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Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216393
Phase Preclinical
Structure Type MOL
InChI Key ZMEYWYCGMCZGRN-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.81
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O
MW 308.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.79

Activity Summary

Ki 6 meas. best 8.85
IC50 4 meas. best 8.7
EC50 3 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.85 8.22 1.4 2
D(4) dopamine receptor
CHEMBL219
 IC50 8.7 7.785 2.0 2
D(4) dopamine receptor
CHEMBL219
 EC50 7.81 7.0667 15.4 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.9 6.495 127.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.36 6.235 433.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 5.11 4.945 7692.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.4 nM 8.85 Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor IC50 = 2.0 nM 8.7 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(4) dopamine receptor EC50 = 15.4 nM 7.81 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(4) dopamine receptor Ki = 25.8 nM 7.59 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(2) dopamine receptor Ki = 127.0 nM 6.9 Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK29... 30883109
D(4) dopamine receptor IC50 = 135.0 nM 6.87 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(4) dopamine receptor EC50 = 170.0 nM 6.77 Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5... 17149874
D(4) dopamine receptor EC50 = 242.0 nM 6.62 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(3) dopamine receptor Ki = 433.0 nM 6.36 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 30883109
D(3) dopamine receptor Ki = 777.0 nM 6.11 Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293... 30883109
D(2) dopamine receptor Ki = 821.0 nM 6.09 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 30883109
D(2) dopamine receptor IC50 = 7692.0 nM 5.11 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as i... 30883109
D(2) dopamine receptor IC50 = 16447.0 nM 4.78 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as s... 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
17149874 10.1021/jm060662k D(4) dopamine receptor 2
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