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Compound Detail

CHEMBL4464861

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Cc1cccc(NC(=O)CCN2CCC(c3ccccn3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464861
Phase Preclinical
Structure Type MOL
InChI Key TVMUAXPFJKYAST-UHFFFAOYSA-N
3
Targets
12
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.60
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.91
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 -2.00

Activity Summary

Ki 5 meas. best 7.12
EC50 4 meas. best 7.3
IC50 3 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 7.3 6.455 50.1 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.12 7.12 76.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.09 6.16 80.3 2
D(4) dopamine receptor
CHEMBL219
 EC50 6.46 6.46 349.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.29 5.905 510.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 6.01 6.01 970.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 5.42 5.31 3805.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 5.12 5.12 7627.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 50.1 nM 7.3 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhi... 30883109
D(4) dopamine receptor Ki = 76.4 nM 7.12 Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... 30883109
D(2) dopamine receptor Ki = 80.3 nM 7.09 Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK29... 30883109
D(4) dopamine receptor EC50 = 349.0 nM 6.46 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(3) dopamine receptor Ki = 510.0 nM 6.29 Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293... 30883109
D(3) dopamine receptor EC50 = 970.0 nM 6.01 Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(2) dopamine receptor EC50 = 2480.0 nM 5.61 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as indu... 30883109
D(3) dopamine receptor Ki = 3040.0 nM 5.52 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 30883109
D(4) dopamine receptor IC50 = 3805.0 nM 5.42 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(2) dopamine receptor Ki = 5940.0 nM 5.23 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 30883109
D(4) dopamine receptor IC50 = 6343.0 nM 5.2 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(2) dopamine receptor IC50 = 7627.0 nM 5.12 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 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