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Compound Detail

CHEMBL4742800

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CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742800
Phase Preclinical
Structure Type MOL
InChI Key LGEQTKDFNLKGNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.63
ALogP
4
HBA
2
HBD
94.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F2N4O4
MW 448.47
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TAK1/TAB1
CHEMBL3038499
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TAK1/TAB1 IC50 = 1800.0 nM 5.75 Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein ... 33859795

Literature References

PubMed DOI Target Context # Activities
33859795 10.1021/acsmedchemlett.0c00547 TAK1/TAB1 1

Data from ChEMBL 36 via Core Engine