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Compound Detail

CHEMBL4454068

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Cc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454068
Phase Preclinical
Structure Type MOL
InChI Key PCWHJLSDHHNXCV-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.54
ALogP
4
HBA
1
HBD
48.5
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 C19H24N4O
MW 324.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.51

Activity Summary

Ki 6 meas. best 7.49
EC50 4 meas. best 6.81
IC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.49 7.01 32.2 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.81 6.325 154.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.7 5.81 200.0 2
D(4) dopamine receptor
CHEMBL219
 EC50 6.21 6.21 612.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.11 5.765 781.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 5.96 5.875 1086.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 5.8 5.8 1601.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 5.15 5.15 7067.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 32.2 nM 7.49 Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... 30883109
D(2) dopamine receptor EC50 = 154.0 nM 6.81 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhi... 30883109
D(2) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK29... 30883109
D(4) dopamine receptor Ki = 297.0 nM 6.53 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor EC50 = 612.0 nM 6.21 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(3) dopamine receptor Ki = 781.0 nM 6.11 Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293... 30883109
D(4) dopamine receptor IC50 = 1086.0 nM 5.96 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(2) dopamine receptor EC50 = 1455.0 nM 5.84 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as indu... 30883109
D(3) dopamine receptor EC50 = 1601.0 nM 5.8 Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(4) dopamine receptor IC50 = 1629.0 nM 5.79 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(3) dopamine receptor Ki = 3790.0 nM 5.42 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 30883109
D(2) dopamine receptor IC50 = 7067.0 nM 5.15 Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as i... 30883109
D(2) dopamine receptor Ki = 11900.0 nM 4.92 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 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