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Compound Detail

CHEMBL4861431

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

Basic Information

ChEMBL ID CHEMBL4861431
Phase Preclinical
Structure Type MOL
InChI Key PZIGYQHVJAFLAI-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

383.3
MW (Da)
2.65
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.87
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 C16H20Cl2N6O
MW 383.28
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

Ki 8 meas. best 7.02
IC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.02 6.76 95.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.24 6.24 576.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.12 6.12 754.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.23 5.23 5928.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 5.02 5.02 9520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 95.0 nM 7.02 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 6 Ki = 95.0 nM 7.02 Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as in... 37567058
5-hydroxytryptamine receptor 6 Ki = 576.0 nM 6.24 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 c... 32693296
5-hydroxytryptamine receptor 2A Ki = 576.0 nM 6.24 Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as i... 37567058
D(2) dopamine receptor Ki = 754.0 nM 6.12 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 32693296
D(2) dopamine receptor Ki = 754.0 nM 6.12 Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed... 37567058
5-hydroxytryptamine receptor 7 Ki = 5928.0 nM 5.23 Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 7 Ki = 5928.0 nM 5.23 Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as in... 37567058
Acetylcholinesterase IC50 = 9520.0 nM 5.02 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 37567058

Literature References

PubMed DOI Target Context # Activities
32693296 10.1016/j.ejmech.2020.112529 5-hydroxytryptamine receptor 6 2
37567058 10.1016/j.ejmech.2023.115695 Acetylcholinesterase 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 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