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Compound Detail

CHEMBL5821044

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Nc1c(C(=O)c2ccccc2)[nH]c2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5821044
Phase Preclinical
Structure Type MOL
InChI Key HRXWJPNHHSKSDK-JQIJEIRASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.72
ALogP
5
HBA
2
HBD
98.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19N3O3
MW 421.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase TBK1 IC50 = 500.0 nM 6.3 High-Throughput Assay: Please see Hutti, et al., (2012). Development of a High-T... -

Data from ChEMBL 36 via Core Engine