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Compound Detail

CHEMBL4857676

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CCC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857676
Phase Preclinical
Structure Type MOL
InChI Key QGHSFQANOLSQGB-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
3.04
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.83
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 C17H22Cl2N6O
MW 397.31
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.31

Activity Summary

Ki 8 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.07 6.7667 86.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.24 6.24 580.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.16 6.16 696.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.29 5.29 5098.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 86.0 nM 7.07 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 6 Ki = 86.0 nM 7.07 Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as in... 37567058
D(2) dopamine receptor Ki = 580.0 nM 6.24 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 32693296
D(2) dopamine receptor Ki = 580.0 nM 6.24 Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed... 37567058
5-hydroxytryptamine receptor 6 Ki = 696.0 nM 6.16 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 c... 32693296
5-hydroxytryptamine receptor 2A Ki = 696.0 nM 6.16 Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as i... 37567058
5-hydroxytryptamine receptor 7 Ki = 5098.0 nM 5.29 Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 7 Ki = 5098.0 nM 5.29 Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as in... 37567058

Literature References

PubMed DOI Target Context # Activities
32693296 10.1016/j.ejmech.2020.112529 5-hydroxytryptamine receptor 6 2
32693296 10.1016/j.ejmech.2020.112529 5-hydroxytryptamine receptor 7 1
32693296 10.1016/j.ejmech.2020.112529 D(2) dopamine receptor 1
37567058 10.1016/j.ejmech.2023.115695 Acetylcholinesterase 1
37567058 10.1016/j.ejmech.2023.115695 Cholinesterase 1
37567058 10.1016/j.ejmech.2023.115695 5-hydroxytryptamine receptor 6 1
37567058 10.1016/j.ejmech.2023.115695 5-hydroxytryptamine receptor 2A 1
37567058 10.1016/j.ejmech.2023.115695 5-hydroxytryptamine receptor 7 1
37567058 10.1016/j.ejmech.2023.115695 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine