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Compound Detail

CHEMBL4783485

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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783485
Phase Preclinical
Structure Type MOL
InChI Key GAUPKVQHAPDXDP-ONBPZOJHSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
3.47
ALogP
6
HBA
3
HBD
111.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N4O4S
MW 548.71
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.62

Activity Summary

IC50 6 meas. best 6.41
Kd 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 IC50 6.41 5.83 392.0 3
Unchecked
CHEMBL612545
 IC50 6.41 5.83 392.0 3
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 Kd 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor IC50 = 392.0 nM 6.41 Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for... -
Unchecked IC50 = 392.0 nM 6.41 Fluorescence Polarization Assay (1% in DMSO): Ability of VHL ligands to compete ... -
von Hippel-Lindau disease tumor suppressor Kd = 450.0 nM 6.35 Displacement of FAM-labeled HIF-1alpha peptide from VCB (unknown origin) by fluo... 32939229
von Hippel-Lindau disease tumor suppressor IC50 = 1490.0 nM 5.83 Fluorescence Polarization Assay (10% DMSO): Ability of VHL ligands to compete fo... -
Unchecked IC50 = 1490.0 nM 5.83 Fluorescence Polarization Assay (10% in DMSO): Ability of VHL ligands to compete... -
von Hippel-Lindau disease tumor suppressor IC50 = 5690.0 nM 5.25 Fluorescence Polarization Assay (0.25% DMSO): Ability of VHL ligands to compete ... -
Unchecked IC50 = 5690.0 nM 5.25 Fluorescence Polarization Assay (0.25% in DMSO): Ability of VHL ligands to compe... -

Literature References

PubMed DOI Target Context # Activities
32939229 10.1021/acsmedchemlett.0c00265 von Hippel-Lindau disease tumor suppressor 1
32939229 10.1021/acsmedchemlett.0c00265 No relevant target 1
32939229 10.1021/acsmedchemlett.0c00265 ADMET 1

Data from ChEMBL 36 via Core Engine