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

CHEMBL209569

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
C[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209569
Phase Preclinical
Structure Type MOL
InChI Key VZBVEWNPFLFUCS-FXADVQPWSA-N
2
Targets
5
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

585.9
MW (Da)
5.46
ALogP
6
HBA
3
HBD
88.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClF6N5O2
MW 585.94
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.98

Activity Summary

IC50 4 meas. best 9.05
EC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 9.05 9.05 0.9 4
SARS-CoV-2
CHEMBL4303835
 EC50 6.02 6.02 950.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 1053.01 nM Rattus norvegicus
F 17.0 % Rattus norvegicus
F 17.0 % Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.9 nM 9.05 Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells ... 16759115
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.9 nM 9.05 Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expre... 16759115
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.9 nM 9.05 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as blockade of ... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.9 nM 9.05 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as blockade of ... 17489570
SARS-CoV-2 EC50 = 950.0 nM 6.02 Determination of antiviral efficacy in high-content imaging assay in Vero E6 cel... -

Literature References

PubMed DOI Target Context # Activities
16759115 10.1021/jm060065y Rattus norvegicus 6
16759115 10.1021/jm060065y Transient receptor potential cation channel subfamily V member 1 5
17489570 10.1021/jm060637e Transient receptor potential cation channel subfamily V member 1 2
17489570 10.1021/jm060637e Rattus norvegicus 1
- 10.1101/2020.04.16.044016 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine