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Compound Detail

CHEMBL4592753

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O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4592753
Phase Preclinical
Structure Type MOL
InChI Key MVUXSAGLLJPWRN-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
1.24
ALogP
5
HBA
1
HBD
61.4
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 C16H19N5O
MW 297.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.77

Activity Summary

EC50 5 meas. best 5.97
IC50 2 meas. best 4.59
Ki 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 5.97 5.775 1075.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 5.71 5.01 1965.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 5.55 5.55 2802.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.19 5.19 6407.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 4.59 4.325 25780.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 1075.0 nM 5.97 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhib... 30883109
D(2) dopamine receptor EC50 = 1965.0 nM 5.71 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhi... 30883109
D(4) dopamine receptor EC50 = 2657.0 nM 5.58 Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(3) dopamine receptor EC50 = 2802.0 nM 5.55 Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induc... 30883109
D(4) dopamine receptor Ki = 6407.0 nM 5.19 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 30883109
D(4) dopamine receptor IC50 = 25780.0 nM 4.59 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... 30883109
D(2) dopamine receptor EC50 = 48503.0 nM 4.31 Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as indu... 30883109
D(4) dopamine receptor IC50 = 86493.0 nM 4.06 Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... 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