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Compound Detail

CHEMBL4556983

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CCOc1cccc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556983
Phase Preclinical
Structure Type MOL
InChI Key RQXBXJUQAVXFBJ-DFBJGRDBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.89
ALogP
6
HBA
0
HBD
80.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O3
MW 430.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 4
CHEMBL3119
 IC50 7.13 7.13 74.0 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 = 74.0 nM 7.13 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