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Compound Detail

CHEMBL4873623

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CCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873623
Phase Preclinical
Structure Type MOL
InChI Key WBFUPJYWMYUSBO-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
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 -1.26

Activity Summary

Ki 13 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.22 7.835 6.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.68 6.68 209.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.38 6.38 420.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.28 6.28 520.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.28 5.28 5200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 6.0 nM 8.22 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 6 Ki = 6.0 nM 8.22 Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells by radiolig... 35981459
5-hydroxytryptamine receptor 6 Ki = 6.0 nM 8.22 Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as in... 37567058
5-hydroxytryptamine receptor 6 Ki = 209.0 nM 6.68 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 c... 32693296
5-hydroxytryptamine receptor 2A Ki = 210.0 nM 6.68 Displacement of [3H]-Raclopride from human 5-HT2AR expressed in HEK293 cells by ... 35981459
5-hydroxytryptamine receptor 2A Ki = 209.0 nM 6.68 Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as i... 37567058
D(2) dopamine receptor Ki = 421.0 nM 6.38 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 32693296
D(2) dopamine receptor Ki = 420.0 nM 6.38 Displacement of [3H]-Raclopride from human dopamine D2 receptor expressed in HEK... 35981459
D(2) dopamine receptor Ki = 421.0 nM 6.38 Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed... 37567058
5-hydroxytryptamine receptor 1A Ki = 520.0 nM 6.28 Displacement of [3H]-Raclopride from human 5-HT1AR expressed in HEK293 cells by ... 35981459
5-hydroxytryptamine receptor 7 Ki = 5202.0 nM 5.28 Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 7 Ki = 5200.0 nM 5.28 Displacement of [3H]-5Carboxyamidotryptamine from human 5-HT7R expressed in HEK2... 35981459
5-hydroxytryptamine receptor 7 Ki = 5202.0 nM 5.28 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
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 6 2
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 2A 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
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 1A 1
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 7 1
35981459 10.1016/j.ejmech.2022.114645 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