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

CHEMBL5200705

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
FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200705
Phase Preclinical
Structure Type MOL
InChI Key PKKVQHSSLZVNAS-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
6.13
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClF2N3
MW 411.88
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 8.05
Ki 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.05 7.91 9.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.42 5.42 3827.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 268.77 nM Rattus norvegicus
F 94.9 % Rattus norvegicus
F 94.9 % Rattus norvegicus
T1/2 2.467 hr Rattus norvegicus
T1/2 3.133 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 9.0 nM 8.05 Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated... 35397400
Amine oxidase [flavin-containing] B IC50 = 17.0 nM 7.77 Reversible inhibition of human recombinant MAO-B using p-tyramine as substrate p... 35397400
5-hydroxytryptamine receptor 6 Ki = 3827.0 nM 5.42 Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by r... 35397400

Literature References

PubMed DOI Target Context # Activities
35397400 10.1016/j.ejmech.2022.114329 ADMET 9
35397400 10.1016/j.ejmech.2022.114329 Amine oxidase [flavin-containing] B 6
35397400 10.1016/j.ejmech.2022.114329 Unchecked 4
35397400 10.1016/j.ejmech.2022.114329 D(1A) dopamine receptor 2
35397400 10.1016/j.ejmech.2022.114329 Cholecystokinin 2
35397400 10.1016/j.ejmech.2022.114329 Cannabinoid receptor 2 2
35397400 10.1016/j.ejmech.2022.114329 Cannabinoid receptor 1 2
35397400 10.1016/j.ejmech.2022.114329 Beta-2 adrenergic receptor 2
35397400 10.1016/j.ejmech.2022.114329 Beta-1 adrenergic receptor 2
35397400 10.1016/j.ejmech.2022.114329 Alpha-2A adrenergic receptor 2
35397400 10.1016/j.ejmech.2022.114329 Alpha-1A adrenergic receptor 2
35397400 10.1016/j.ejmech.2022.114329 Adenosine receptor A2a 2
35397400 10.1016/j.ejmech.2022.114329 Histamine H1 receptor 2
35397400 10.1016/j.ejmech.2022.114329 Muscarinic acetylcholine receptor M2 2
35397400 10.1016/j.ejmech.2022.114329 C8-D1A 2
35397400 10.1016/j.ejmech.2022.114329 Histamine H2 receptor 2
35397400 10.1016/j.ejmech.2022.114329 D(2) dopamine receptor 2
35397400 10.1016/j.ejmech.2022.114329 Endothelin-1 receptor 2
35397400 10.1016/j.ejmech.2022.114329 Kappa-type opioid receptor 2
35397400 10.1016/j.ejmech.2022.114329 Voltage-gated inwardly rectifying potassium channel KCNH2 2

Data from ChEMBL 36 via Core Engine