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Compound Detail

CHEMBL4443054

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Cc1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443054
Phase Preclinical
Structure Type MOL
InChI Key FAUOIWKXVZMERY-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
1.55
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.93
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 C17H21N5O
MW 311.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.50

Activity Summary

EC50 5 meas. best 8.47
Ki 5 meas. best 8.25
IC50 3 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 8.47 7.515 3.4 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.25 7.375 5.7 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.71 6.52 197.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 5.68 5.38 2092.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.62 5.405 2420.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 5.25 5.25 5581.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.22 5.22 5990.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 4.6 4.6 25008.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 3.4 nM 8.47 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(4) dopamine receptor Ki = 5.66 nM 8.25 Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor IC50 = 197.0 nM 6.71 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(4) dopamine receptor EC50 = 278.0 nM 6.56 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(4) dopamine receptor Ki = 318.0 nM 6.5 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor IC50 = 463.0 nM 6.33 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 30883109
D(2) dopamine receptor EC50 = 2092.0 nM 5.68 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhi... 30883109
D(2) dopamine receptor Ki = 2420.0 nM 5.62 Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK29... 30883109
D(3) dopamine receptor EC50 = 5581.0 nM 5.25 Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(3) dopamine receptor Ki = 5990.0 nM 5.22 Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293... 30883109
D(2) dopamine receptor Ki = 6400.0 nM 5.19 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 30883109
D(2) dopamine receptor EC50 = 8321.0 nM 5.08 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as indu... 30883109
D(2) dopamine receptor IC50 = 25008.0 nM 4.6 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