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Compound Detail

CHEMBL5633074

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CCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633074
Phase Preclinical
Structure Type MOL
InChI Key IHJUENPGSBRDEB-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.76
ALogP
7
HBA
1
HBD
71.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22Cl2N6S
MW 413.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.52

Activity Summary

Ki 4 meas. best 8.3
IC50 2 meas. best 4.92
EC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 6.81 6.81 154.9 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.26 6.26 551.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.0 6.0 1004.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.29 5.29 5142.0 1
Cholinesterase
CHEMBL5763
 IC50 4.92 4.92 12100.0 1
Unchecked
CHEMBL612545
 IC50 4.13 4.13 73400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 5.0 nM 8.3 Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as in... 37567058
5-hydroxytryptamine receptor 6 EC50 = 154.88 nM 6.81 Agonist activity at human 5HT6 receptor expressed in human 1321N1 cells incubate... 37567058
5-hydroxytryptamine receptor 2A Ki = 551.0 nM 6.26 Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as i... 37567058
D(2) dopamine receptor Ki = 1004.0 nM 6.0 Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed... 37567058
5-hydroxytryptamine receptor 7 Ki = 5142.0 nM 5.29 Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as in... 37567058
Cholinesterase IC50 = 12100.0 nM 4.92 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 37567058
Unchecked IC50 = 73400.0 nM 4.13 Antiplatelet activity against rat whole blood assessed as inhibition of collagen... 37567058

Literature References

PubMed DOI Target Context # Activities
37567058 10.1016/j.ejmech.2023.115695 Rattus norvegicus 12
37567058 10.1016/j.ejmech.2023.115695 ADMET 6
37567058 10.1016/j.ejmech.2023.115695 5-hydroxytryptamine receptor 6 4
37567058 10.1016/j.ejmech.2023.115695 Cholinesterase 2
37567058 10.1016/j.ejmech.2023.115695 Unchecked 2
37567058 10.1016/j.ejmech.2023.115695 Acetylcholinesterase 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
37567058 10.1016/j.ejmech.2023.115695 HepG2 1
37567058 10.1016/j.ejmech.2023.115695 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine