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Compound Detail

CHEMBL4858771

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CCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858771
Phase Preclinical
Structure Type MOL
InChI Key XILSSYCQBDFLEK-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
3.43
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24Cl2N6O
MW 411.34
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.23

Activity Summary

Ki 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.92 7.42 12.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.64 6.64 229.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.42 6.42 382.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 4.9 4.9 12470.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as in... 37567058
D(2) dopamine receptor Ki = 229.0 nM 6.64 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 32693296
D(2) dopamine receptor Ki = 229.0 nM 6.64 Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed... 37567058
5-hydroxytryptamine receptor 6 Ki = 382.0 nM 6.42 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 c... 32693296
5-hydroxytryptamine receptor 2A Ki = 382.0 nM 6.42 Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as i... 37567058
5-hydroxytryptamine receptor 7 Ki = 12470.0 nM 4.9 Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 7 Ki = 12470.0 nM 4.9 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