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Compound Detail

CHEMBL3613642

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CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613642
Phase Preclinical
Structure Type MOL
InChI Key KORKKQLDGMHNKO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
3.58
ALogP
6
HBA
1
HBD
112.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N4O5S
MW 500.50
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -2.22

Activity Summary

IC50 8 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL6126
 IC50 7.24 6.87 57.0 2
Transient receptor potential cation channel subfamily V member 4
CHEMBL2775
 IC50 6.92 6.26 120.0 3
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 6.38 6.31 420.0 2
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16501.52 ng.hr.mL-1 Rattus norvegicus
AUC 10068.15 ng.hr.mL-1 Rattus norvegicus
AUC 1010.53 ng.hr.mL-1 Rattus norvegicus
CL 23.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 21178.82 nM Rattus norvegicus
Cmax 7638.36 nM Rattus norvegicus
F 75.0 % Rattus norvegicus
F 46.8 % Rattus norvegicus
T1/2 0.71 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 4 IC50 = 57.0 nM 7.24 Antagonist activity at mouse TRPV4 receptor expressed in HEK293 cells assessed a... 26235950
Transient receptor potential cation channel subfamily V member 4 IC50 = 120.0 nM 6.92 Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as ... 26235950
Transient receptor potential cation channel subfamily V member 4 IC50 = 320.0 nM 6.5 Antagonist activity at mouse TRPV4 receptor expressed in HEK293 cells assessed a... 26235950
Transient receptor potential cation channel subfamily V member 4 IC50 = 420.0 nM 6.38 Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed a... 26235950
Transient receptor potential cation channel subfamily V member 4 IC50 = 570.0 nM 6.24 Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibit... 26235950
Transient receptor potential cation channel subfamily V member 4 IC50 = 660.0 nM 6.18 Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as ... 26235950
Transient receptor potential cation channel subfamily V member 4 IC50 = 2100.0 nM 5.68 Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibitio... 26235950
Transient receptor potential cation channel subfamily M member 8 IC50 = 30000.0 nM 4.52 Antagonist activity at human TRPM8 receptor expressed in HEK293 cells assessed a... 26235950

Literature References

PubMed DOI Target Context # Activities
26235950 10.1016/j.bmcl.2015.06.098 Rattus norvegicus 10
26235950 10.1016/j.bmcl.2015.06.098 Transient receptor potential cation channel subfamily V member 4 8
26235950 10.1016/j.bmcl.2015.06.098 Unchecked 6
26235950 10.1016/j.bmcl.2015.06.098 Plasma 2
26235950 10.1016/j.bmcl.2015.06.098 5-hydroxytryptamine receptor 2A 1
26235950 10.1016/j.bmcl.2015.06.098 Neurotensin receptor type 1 1
26235950 10.1016/j.bmcl.2015.06.098 Delta-type opioid receptor 1
26235950 10.1016/j.bmcl.2015.06.098 Mu-type opioid receptor 1
26235950 10.1016/j.bmcl.2015.06.098 Nociceptin receptor 1
26235950 10.1016/j.bmcl.2015.06.098 Thromboxane A2 receptor 1
26235950 10.1016/j.bmcl.2015.06.098 5-hydroxytryptamine receptor 1A 1
26235950 10.1016/j.bmcl.2015.06.098 5-hydroxytryptamine receptor 1B 1
26235950 10.1016/j.bmcl.2015.06.098 Sodium-dependent dopamine transporter 1
26235950 10.1016/j.bmcl.2015.06.098 Sodium-dependent serotonin transporter 1
26235950 10.1016/j.bmcl.2015.06.098 5-hydroxytryptamine receptor 5A 1
26235950 10.1016/j.bmcl.2015.06.098 5-hydroxytryptamine receptor 6 1
26235950 10.1016/j.bmcl.2015.06.098 5-hydroxytryptamine receptor 7 1
26235950 10.1016/j.bmcl.2015.06.098 Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1 1
26235950 10.1016/j.bmcl.2015.06.098 Vasopressin V1a receptor 1
26235950 10.1016/j.bmcl.2015.06.098 Voltage-gated potassium channel 1

Data from ChEMBL 36 via Core Engine