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Compound Detail

CHEMBL5402018

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O=C(Nc1ccc(OC(F)F)cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402018
Phase Preclinical
Structure Type MOL
InChI Key TWYDWNWWNWFHLB-TVQRCGJNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
3.51
ALogP
4
HBA
1
HBD
67.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N4O2
MW 364.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Psychosine receptor
CHEMBL3714081
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Psychosine receptor IC50 = 500.0 nM 6.3 Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells a... -

Data from ChEMBL 36 via Core Engine