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Compound Detail

CHEMBL3941914

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Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3941914
Phase Preclinical
Structure Type MOL
InChI Key JARXMNZSCUFQHX-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
12
PK Parameters
17
Publications
0
Known Names

Molecular Properties

572.6
MW (Da)
5.32
ALogP
10
HBA
1
HBD
100.0
PSA (Ų)
0.34
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 C25H23F3N8OS2
MW 572.64
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.87

Activity Summary

IC50 10 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 9.66 9.53 0.2 4
Unchecked
CHEMBL612545
 IC50 9.05 9.0067 0.9 3
Transient receptor potential cation channel subfamily V member 4
CHEMBL2775
 IC50 8.68 8.2733 2.1 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 4715.0 ng.hr.mL-1 Cavia porcellus
AUC 900.0 ng.hr.mL-1 Rattus norvegicus
CL 31.1 mL.min-1.kg-1 Cavia porcellus
CL 7.22 mL.min-1.kg-1 Rattus norvegicus
Cmax 447.05 nM Cavia porcellus
Cmax 96.4 nM Rattus norvegicus
F 44.0 % Cavia porcellus
F 37.9 % Rattus norvegicus
T1/2 4.2 hr Cavia porcellus
T1/2 8.1 hr Rattus norvegicus
Tmax 12.0 hr Cavia porcellus
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 4 IC50 = 0.22 nM 9.66 Antagonist activity at human TRPV4 assessed as inhibition of 4alpha-PDD-induced ... 27634196
Transient receptor potential cation channel subfamily V member 4 IC50 = 0.22 nM 9.66 Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed... 28284871
Transient receptor potential cation channel subfamily V member 4 IC50 = 0.4 nM 9.4 Antagonist activity at human TRPV4 assessed as inhibition of hypotonicity-induce... 27634196
Transient receptor potential cation channel subfamily V member 4 IC50 = 0.4 nM 9.4 Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed... 28284871
Unchecked IC50 = 0.9 nM 9.05 Antagonist activity at guinea pig TRPV4 assessed as inhibition of 4alpha-PDD-ind... 27634196
Unchecked IC50 = 0.9 nM 9.05 Antagonist activity at recombinant guinea pig TRPV4 expressed in CHOK1 cells ass... 28284871
Unchecked IC50 = 1.2 nM 8.92 Antagonist activity at guinea pig TRPV4 assessed as inhibition of hypotonicity-i... 27634196
Transient receptor potential cation channel subfamily V member 4 IC50 = 2.1 nM 8.68 Antagonist activity at rat TRPV4 assessed as inhibition of hypotonicity-induced ... 27634196
Transient receptor potential cation channel subfamily V member 4 IC50 = 8.6 nM 8.07 Antagonist activity at rat TRPV4 assessed as inhibition of 4alpha-PDD-induced ac... 27634196
Transient receptor potential cation channel subfamily V member 4 IC50 = 8.6 nM 8.07 Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed a... 28284871

Literature References

PubMed DOI Target Context # Activities
27634196 10.1016/j.bmcl.2016.09.014 ADMET 23
27634196 10.1016/j.bmcl.2016.09.014 NON-PROTEIN TARGET 9
27634196 10.1016/j.bmcl.2016.09.014 Transient receptor potential cation channel subfamily V member 4 5
28284871 10.1016/j.bmc.2017.02.047 Cavia porcellus 4
27634196 10.1016/j.bmcl.2016.09.014 Molecular identity unknown 3
28284871 10.1016/j.bmc.2017.02.047 Transient receptor potential cation channel subfamily V member 4 3
27634196 10.1016/j.bmcl.2016.09.014 Unchecked 2
28284871 10.1016/j.bmc.2017.02.047 Transient receptor potential cation channel subfamily V member 1 1
28284871 10.1016/j.bmc.2017.02.047 Liver 1
28284871 10.1016/j.bmc.2017.02.047 Unchecked 1
27634196 10.1016/j.bmcl.2016.09.014 Salmonella typhimurium 1
27634196 10.1016/j.bmcl.2016.09.014 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27634196 10.1016/j.bmcl.2016.09.014 Cytochrome P450 3A4 1
27634196 10.1016/j.bmcl.2016.09.014 Cytochrome P450 2D6 1
27634196 10.1016/j.bmcl.2016.09.014 Cytochrome P450 2C9 1
27634196 10.1016/j.bmcl.2016.09.014 Cytochrome P450 2C19 1
27634196 10.1016/j.bmcl.2016.09.014 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine