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

CHEMBL144925

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
CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144925
Phase Preclinical
Structure Type MOL
InChI Key OAFCUWPULJWWTF-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

583.6
MW (Da)
3.49
ALogP
6
HBA
3
HBD
134.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35F2N5O5
MW 583.64
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -1.02

Activity Summary

Ki 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.7 9.7 0.2 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.66 6.565 220.0 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.47 6.415 340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... 10579841
Alpha-1B adrenergic receptor Ki = 220.0 nM 6.66 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579841
Alpha-1B adrenergic receptor Ki = 340.0 nM 6.47 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 340.0 nM 6.47 In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... 10579841
Alpha-1D adrenergic receptor Ki = 440.0 nM 6.36 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840

Literature References

PubMed DOI Target Context # Activities
10579840 10.1021/jm990200p Alpha-1A adrenergic receptor 1
10579840 10.1021/jm990200p Alpha-1B adrenergic receptor 1
10579840 10.1021/jm990200p Alpha-1D adrenergic receptor 1
10579841 10.1021/jm990201h Alpha-1A adrenergic receptor 1
10579841 10.1021/jm990201h Alpha-1B adrenergic receptor 1
10579841 10.1021/jm990201h Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine