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

CHEMBL42706

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
O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42706
Phase Preclinical
Structure Type MOL
InChI Key HKGPUBHAVBDTQE-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.64
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F3N4O2
MW 410.44
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

Ki 6 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.42 8.42 3.8 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.96 6.96 109.0 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 3.8 nM 8.42 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-O... 9171874
5-hydroxytryptamine receptor 1A Ki = 3.8 nM 8.42 Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT... 8893838
5-hydroxytryptamine receptor 1A Ki = 3.8 nM 8.42 Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT a... 9258372
Adrenergic receptor alpha-1 Ki = 109.0 nM 6.96 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]pra... 9171874
Adrenergic receptor alpha-1 Ki = 109.0 nM 6.96 Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin radiolig... 8893838
Alpha-1A adrenergic receptor Ki = 109.0 nM 6.96 Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) usi... 9258372

Literature References

PubMed DOI Target Context # Activities
9171874 10.1021/jm960744g 5-hydroxytryptamine receptor 1A 1
9171874 10.1021/jm960744g Adrenergic receptor alpha-1 1
8893838 10.1021/jm960416g 5-hydroxytryptamine receptor 1A 1
8893838 10.1021/jm960416g Adrenergic receptor alpha-1 1
8893838 10.1021/jm960416g D(2) dopamine receptor 1
9258372 10.1021/jm970216k 5-hydroxytryptamine receptor 1A 1
9258372 10.1021/jm970216k Alpha-1A adrenergic receptor 1
9258372 10.1021/jm970216k Unchecked 1

Data from ChEMBL 36 via Core Engine