Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4447416

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(Oc1ccccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447416
Phase Preclinical
Structure Type MOL
InChI Key CSWAXADHPUYFGC-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

348.8
MW (Da)
2.00
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.90
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 C16H21ClN6O
MW 348.84
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.43

Activity Summary

Ki 14 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.64 7.1425 23.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 6.0 6.0 1000.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.74 5.74 1830.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.34 5.34 4540.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 4.41 4.41 38730.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 23.0 nM 7.64 Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incub... 31229876
5-hydroxytryptamine receptor 6 Ki = 23.0 nM 7.64 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 6 Ki = 28.0 nM 7.55 Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells by radiolig... 35981459
D(2) dopamine receptor Ki = 1001.0 nM 6.0 Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK29... 31229876
D(2) dopamine receptor Ki = 1001.0 nM 6.0 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 32693296
D(2) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]-Raclopride from human dopamine D2 receptor expressed in HEK... 35981459
5-hydroxytryptamine receptor 2A Ki = 1830.0 nM 5.74 Displacement of [3H]-Ketanserin from human 5-HT2A expressed in CHO-K1 cells incu... 31229876
5-hydroxytryptamine receptor 6 Ki = 1830.0 nM 5.74 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 c... 32693296
5-hydroxytryptamine receptor 2A Ki = 1830.0 nM 5.74 Displacement of [3H]-Raclopride from human 5-HT2AR expressed in HEK293 cells by ... 35981459
5-hydroxytryptamine receptor 1A Ki = 4540.0 nM 5.34 Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells... 31229876
5-hydroxytryptamine receptor 1A Ki = 4540.0 nM 5.34 Displacement of [3H]-Raclopride from human 5-HT1AR expressed in HEK293 cells by ... 35981459
5-hydroxytryptamine receptor 7 Ki = 38730.0 nM 4.41 Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells asse... 31229876
5-hydroxytryptamine receptor 7 Ki = 38730.0 nM 4.41 Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incu... 32693296
5-hydroxytryptamine receptor 7 Ki = 38730.0 nM 4.41 Displacement of [3H]-5Carboxyamidotryptamine from human 5-HT7R expressed in HEK2... 35981459

Literature References

PubMed DOI Target Context # Activities
31229876 10.1016/j.ejmech.2019.06.022 Rattus norvegicus 5
31229876 10.1016/j.ejmech.2019.06.022 ADMET 4
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 6 3
31229876 10.1016/j.ejmech.2019.06.022 SH-SY5Y 2
32693296 10.1016/j.ejmech.2020.112529 5-hydroxytryptamine receptor 6 2
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 6 2
31229876 10.1016/j.ejmech.2019.06.022 Unchecked 1
35981459 10.1016/j.ejmech.2022.114645 D(2) dopamine receptor 1
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 7 1
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 2A 1
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 1A 1
32693296 10.1016/j.ejmech.2020.112529 D(2) dopamine receptor 1
32693296 10.1016/j.ejmech.2020.112529 5-hydroxytryptamine receptor 7 1
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 7 1
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 2A 1
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 1A 1
31229876 10.1016/j.ejmech.2019.06.022 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine