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Compound Detail

CHEMBL2164327

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Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164327
Phase Preclinical
Structure Type MOL
InChI Key BTTOYOKCLDAHHO-HNNXBMFYSA-N
11
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.12
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N3
MW 283.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.64

Activity Summary

Ki 20 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.22 8.9067 0.6 6
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.26 8.26 5.5 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.99 7.99 10.2 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 7.12 7.065 75.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.05 6.585 89.7 4
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.97 6.97 108.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.8 6.8 157.8 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.58 6.58 260.8 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.51 6.51 308.3 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.19 6.19 647.2 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.95 5.95 1123.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Binding affinity to 5-HT7 receptor (unknown origin) 29767995
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Displacement of [3H]LSD from human recombinant 5-HT7 receptor after 120 mins by ... 30568756
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Binding affinity to human 5HT7 receptor expressed in HEK-293F cells 23541835
5-hydroxytryptamine receptor 7 Ki = 2.302 nM 8.64 PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio... -
5-hydroxytryptamine receptor 1D Ki = 5.504 nM 8.26 PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati... -
5-hydroxytryptamine receptor 1B Ki = 10.2 nM 7.99 PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati... -
5-hydroxytryptamine receptor 7 Ki = 12.0 nM 7.92 Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expresse... 31882369
5-hydroxytryptamine receptor 5A Ki = 75.19 nM 7.12 PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentrati... -
5-hydroxytryptamine receptor 1A Ki = 89.7 nM 7.05 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mi... 30568756
5-hydroxytryptamine receptor 1A Ki = 89.7 nM 7.05 Antagonist activity at 5-HT1A receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 5A Ki = 98.5 nM 7.01 Displacement of [3H]LSD from recombinant human 5-HT5a receptor after 120 mins by... 30568756
Alpha-2B adrenergic receptor Ki = 108.05 nM 6.97 PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat... -
Sigma non-opioid intracellular receptor 1 Ki = 157.84 nM 6.8 PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... -
5-hydroxytryptamine receptor 1A Ki = 240.0 nM 6.62 Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expresse... 31882369
5-hydroxytryptamine receptor 3A Ki = 260.79 nM 6.58 PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentrati... -
Muscarinic acetylcholine receptor M5 Ki = 308.28 nM 6.51 PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati... -
Alpha-2A adrenergic receptor Ki = 647.22 nM 6.19 PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat... -
Sigma intracellular receptor 2 Ki = 1123.44 nM 5.95 PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... -
5-hydroxytryptamine receptor 1A Ki = 2423.26 nM 5.62 PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentrati... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 U2OS 10
- 10.6019/CHEMBL5058564 Fibroblast 5
- 10.6019/CHEMBL5058564 HEK-293T 5
22738316 10.1021/jm3003679 5-hydroxytryptamine receptor 7 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 7 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine