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Compound Detail

CHEMBL249778

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CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3N(C)C)cccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL249778
Phase Preclinical
Structure Type MOL
InChI Key RFMVVZUGLVHMPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
5.59
ALogP
7
HBA
1
HBD
80.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3N5O2S
MW 473.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 6.18 6.18 660.0 1

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 = 660.0 nM 6.18 Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of a... 17937985

Literature References

PubMed DOI Target Context # Activities
17937985 10.1016/j.bmcl.2007.09.080 No relevant target 3
17937985 10.1016/j.bmcl.2007.09.080 Transient receptor potential cation channel subfamily V member 1 2

Data from ChEMBL 36 via Core Engine