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Compound Detail

CHEMBL4521789

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CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CCN2CCC3(CC2)CCN(c2ncc(C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn2)CC3)c2cc(C(N)=O)c(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521789
Phase Preclinical
Structure Type MOL
InChI Key VCCDOPPWOSIMCD-LLCFZETMSA-N
1
Targets
6
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1086.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C57H68FN11O8S
MW 1086.30

Activity Summary

IC50 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor/IRAK4
CHEMBL4523742
 IC50 7.5 7.1667 31.6 6

Pharmacokinetic Data

Parameter Value Units Species
CL 12.9 mL.min-1.kg-1 Homo sapiens
CL 37.1 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor/IRAK4 IC50 = 31.62 nM 7.5 Protac activity at VHL/IRAK4 in human PBMC assessed as reduction in R848-stimula... 31312412
von Hippel-Lindau disease tumor suppressor/IRAK4 IC50 = 39.81 nM 7.4 Protac activity at VHL/IRAK4 in human PBMC assessed as reduction in R848-stimula... 31312412
von Hippel-Lindau disease tumor suppressor/IRAK4 IC50 = 50.12 nM 7.3 Protac activity at VHL/IRAK4 in human PBMC assessed as reduction in R848-stimula... 31312412
von Hippel-Lindau disease tumor suppressor/IRAK4 IC50 = 63.1 nM 7.2 Protac activity at VHL/IRAK4 in human PBMC assessed as reduction in R848-stimula... 31312412
von Hippel-Lindau disease tumor suppressor/IRAK4 IC50 = 79.43 nM 7.1 Protac activity at VHL/IRAK4 in human PBMC assessed as reduction in R848-stimula... 31312412
von Hippel-Lindau disease tumor suppressor/IRAK4 IC50 = 316.23 nM 6.5 Protac activity at VHL/IRAK4 in human PBMC assessed as reduction in R848-stimula... 31312412

Literature References

PubMed DOI Target Context # Activities
31312412 10.1021/acsmedchemlett.9b00219 von Hippel-Lindau disease tumor suppressor/IRAK4 11
31312412 10.1021/acsmedchemlett.9b00219 No relevant target 2
31312412 10.1021/acsmedchemlett.9b00219 ADMET 2

Data from ChEMBL 36 via Core Engine