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Compound Detail

CHEMBL5913553

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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5913553
Phase Preclinical
Structure Type MOL
InChI Key HEDFFPYRFJKXQP-VJTSUQJLSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

532.7
MW (Da)
3.38
ALogP
6
HBA
2
HBD
102.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O4S
MW 532.67
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.63

Activity Summary

IC50 7 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 IC50 6.16 5.465 697.0 4
Unchecked
CHEMBL612545
 IC50 6.16 5.73 697.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor IC50 = 697.0 nM 6.16 Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for... -
Unchecked IC50 = 697.0 nM 6.16 Fluorescence Polarization Assay (1% in DMSO): Ability of VHL ligands to compete ... -
von Hippel-Lindau disease tumor suppressor IC50 = 1480.0 nM 5.83 Fluorescence Polarization Assay (10% DMSO): Ability of VHL ligands to compete fo... -
Unchecked IC50 = 1480.0 nM 5.83 Fluorescence Polarization Assay (10% in DMSO): Ability of VHL ligands to compete... -
von Hippel-Lindau disease tumor suppressor IC50 = 6370.0 nM 5.2 Fluorescence Polarization Assay (0.25% DMSO): Ability of VHL ligands to compete ... -
Unchecked IC50 = 6370.0 nM 5.2 Fluorescence Polarization Assay (0.25% in DMSO): Ability of VHL ligands to compe... -
von Hippel-Lindau disease tumor suppressor IC50 = 21600.0 nM 4.67 Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for... -

Data from ChEMBL 36 via Core Engine