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

CHEMBL145394

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)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145394
Phase Preclinical
Structure Type MOL
InChI Key DMMNMIJPRNMLBQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

570.6
MW (Da)
2.50
ALogP
7
HBA
3
HBD
137.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F2N6O5
MW 570.60
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -1.44

Activity Summary

Ki 6 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.92 9.755 0.1 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.87 6.795 135.0 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.6 6.555 250.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 13.0 % Rattus norvegicus
F 4.0 % Canis lupus familiaris
T1/2 2.0 hr Rattus norvegicus
T1/2 2.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.12 nM 9.92 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579842
Alpha-1A adrenergic receptor Ki = 0.26 nM 9.59 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579842
Alpha-1B adrenergic receptor Ki = 135.0 nM 6.87 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579842
Alpha-1B adrenergic receptor Ki = 190.0 nM 6.72 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579842
Alpha-1D adrenergic receptor Ki = 250.0 nM 6.6 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579842
Alpha-1D adrenergic receptor Ki = 310.0 nM 6.51 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579842

Literature References

PubMed DOI Target Context # Activities
10579842 10.1021/jm990202+ Unchecked 4
10579842 10.1021/jm990202+ Alpha-1A adrenergic receptor 3
10579842 10.1021/jm990202+ Rattus norvegicus 3
10579842 10.1021/jm990202+ Alpha-1B adrenergic receptor 2
10579842 10.1021/jm990202+ Alpha-1D adrenergic receptor 2
10579842 10.1021/jm990202+ ADMET 2
10579842 10.1021/jm990202+ Adrenergic receptor alpha-1 1
10579842 10.1021/jm990202+ Mu-type opioid receptor 1
10579842 10.1021/jm990202+ Canis familiaris 1

Data from ChEMBL 36 via Core Engine