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Compound Detail

CHEMBL3684822

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C[C@]1(c2cccc(C(F)(F)F)c2)COC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3684822
Phase Preclinical
Structure Type MOL
InChI Key GYMGJUGLBJIETD-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
2.27
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11F3N2O
MW 244.22
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.56

Activity Summary

Ki 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trace amine-associated receptor 1
CHEMBL4908
 Ki 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trace amine-associated receptor 1 Ki = 0.9 nM 9.05 Radioligand Binding Assay: Radioligand binding assay using TAAR1. -

Data from ChEMBL 36 via Core Engine