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

CHEMBL141322

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
COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141322
Phase Preclinical
Structure Type MOL
InChI Key UJELWGXJMXZTIC-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

567.7
MW (Da)
5.56
ALogP
7
HBA
0
HBD
71.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H39F2N3O4
MW 567.68
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -1.04

Activity Summary

Ki 9 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 10.0 8.9633 0.1 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.75 6.3933 180.0 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.72 6.4 190.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.1 nM 10.0 Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... 10579843
Alpha-1A adrenergic receptor Ki = 1.0 nM 9.0 Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... 10579843
Alpha-1A adrenergic receptor Ki = 13.0 nM 7.89 Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... 10579843
Alpha-1D adrenergic receptor Ki = 180.0 nM 6.75 Binding affinity against Alpha-1D adrenergic receptor (recombinant human recepto... 10579843
Alpha-1B adrenergic receptor Ki = 190.0 nM 6.72 Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... 10579843
Alpha-1B adrenergic receptor Ki = 480.0 nM 6.32 Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... 10579843
Alpha-1D adrenergic receptor Ki = 550.0 nM 6.26 Binding affinity against Alpha-1D adrenergic receptor (recombinant human recepto... 10579843
Alpha-1D adrenergic receptor Ki = 680.0 nM 6.17 Binding affinity against Alpha-1D adrenergic receptor (recombinant human recepto... 10579843
Alpha-1B adrenergic receptor Ki = 700.0 nM 6.16 Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... 10579843

Literature References

PubMed DOI Target Context # Activities
10579843 10.1021/jm9902032 Alpha-1A adrenergic receptor 3
10579843 10.1021/jm9902032 Alpha-1B adrenergic receptor 3
10579843 10.1021/jm9902032 Alpha-1D adrenergic receptor 3
10579843 10.1021/jm9902032 Unchecked 3

Data from ChEMBL 36 via Core Engine