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Compound Detail

CHEMBL5984095

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COc1cc2c(OC[C@H]3NC(=O)[C@]4(F)C[C@H]34)ccnc2cc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5984095
Phase Preclinical
Structure Type MOL
InChI Key VGYNVEKRCVCWQZ-HSOHIQCKSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
0.95
ALogP
5
HBA
2
HBD
103.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FN3O4
MW 345.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.10

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 9.4 9.355 0.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 0.4 nM 9.4 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.4 nM 9.4 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.4 nM 9.4 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.6 nM 9.22 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -

Data from ChEMBL 36 via Core Engine