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Compound Detail

CHEMBL3676421

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Cc1onc(-c2ccc(F)cn2)c1COc1ccc(C(=O)NCC(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3676421
Phase Preclinical
Structure Type MOL
InChI Key YRPCFFCLKOBWPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.3
MW (Da)
3.45
ALogP
6
HBA
1
HBD
90.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F4N4O3
MW 410.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.12

Activity Summary

Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 0.3 nM 9.52 Radioligand Binding Assay: Radioligand binding assays were carried out in a volu... -

Data from ChEMBL 36 via Core Engine