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Compound Detail

CHEMBL4793594

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CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(C)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793594
Phase Preclinical
Structure Type MOL
InChI Key QSGQYRLKAVRIDE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
1.88
ALogP
5
HBA
2
HBD
107.6
PSA (Ų)
0.64
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 C21H25F2N5O4
MW 449.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TAK1/TAB1
CHEMBL3038499
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TAK1/TAB1 IC50 = 900.0 nM 6.05 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