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Compound Detail

CHEMBL127257

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Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127257
Phase Preclinical
Structure Type MOL
InChI Key SAQMCVDGOIRQTC-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.50
ALogP
3
HBA
1
HBD
35.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4
MW 320.44
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.95

Activity Summary

Ki 6 meas. best 8.82
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.82 8.82 1.5 3
D(4) dopamine receptor
CHEMBL219
 IC50 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.43 6.43 370.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.87 5.87 1365.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.72 5.72 1912.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.5 nM 8.82 In vitro binding affinity tested on HEK293 cells co-transfected with human D4.4 ... 15239663
D(4) dopamine receptor Ki = 1.5 nM 8.82 Inhibition of human dopamine D4 receptor 28489950
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]-spiperone from human D4 receptor expressed in HEK293 cells ... 33422983
D(4) dopamine receptor IC50 = 5.0 nM 8.3 In vitro inhibitory concentration tested on human D4.4 receptor in HEK293 cells ... 15239663
5-hydroxytryptamine receptor 2A Ki = 370.0 nM 6.43 Inhibition of serotonin 5-HT2 receptor (unknown origin) 28489950
5-hydroxytryptamine receptor 1A Ki = 1365.0 nM 5.87 Inhibition of serotonin 5-HT1A receptor (unknown origin) 28489950
Alpha-2C adrenergic receptor Ki = 1912.0 nM 5.72 Inhibition of alpha2C adrenergic receptor (unknown origin) 28489950

Literature References

PubMed DOI Target Context # Activities
28489950 10.1021/acs.jmedchem.7b00151 Unchecked 4
15239663 10.1021/jm030505a D(4) dopamine receptor 2
28489950 10.1021/acs.jmedchem.7b00151 Alpha-2A adrenergic receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(3) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Dopamine receptors; D3 & D4 1
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(4) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Histamine H1 receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Sigma intracellular receptor 2 1
28489950 10.1021/acs.jmedchem.7b00151 Alpha-2C adrenergic receptor 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 7 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 6 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 2C 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 1B 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 2A 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 1A 1
28489950 10.1021/acs.jmedchem.7b00151 D(1B) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine