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Compound Detail

CHEMBL4520028

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N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3F)C(=O)O4)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520028
Phase Preclinical
Structure Type MOL
InChI Key DXNFXJWEQCQSOC-SBUREZEXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
4.63
ALogP
5
HBA
0
HBD
71.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21FN4O2
MW 404.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 6.27 6.27 540.0 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 4 IC50 = 540.0 nM 6.27 Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-... 31413810

Literature References

PubMed DOI Target Context # Activities
31413810 10.1021/acsmedchemlett.9b00274 Transient receptor potential cation channel subfamily V member 4 1
31413810 10.1021/acsmedchemlett.9b00274 No relevant target 1

Data from ChEMBL 36 via Core Engine