Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4228328

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228328
Phase Preclinical
Structure Type MOL
InChI Key DAQZMDAVCMVVFQ-XQBPLPMBSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
2.64
ALogP
6
HBA
3
HBD
111.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N4O4S
MW 486.64
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.63

Activity Summary

IC50 6 meas. best 5.68
Kd 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C
CHEMBL3301400
 Kd 6.46 6.46 350.0 1
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 IC50 5.68 5.34 2080.0 3
Unchecked
CHEMBL612545
 IC50 5.68 5.34 2080.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 350.0 nM 6.46 Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluo... 28853884
von Hippel-Lindau disease tumor suppressor IC50 = 2080.0 nM 5.68 Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for... -
Unchecked IC50 = 2080.0 nM 5.68 Fluorescence Polarization Assay (1% in DMSO): Ability of VHL ligands to compete ... -
von Hippel-Lindau disease tumor suppressor IC50 = 4860.0 nM 5.31 Fluorescence Polarization Assay (10% DMSO): Ability of VHL ligands to compete fo... -
Unchecked IC50 = 4860.0 nM 5.31 Fluorescence Polarization Assay (10% in DMSO): Ability of VHL ligands to compete... -
von Hippel-Lindau disease tumor suppressor IC50 = 9340.0 nM 5.03 Fluorescence Polarization Assay (0.25% DMSO): Ability of VHL ligands to compete ... -
Unchecked IC50 = 9340.0 nM 5.03 Fluorescence Polarization Assay (0.25% in DMSO): Ability of VHL ligands to compe... -

Literature References

PubMed DOI Target Context # Activities
28853884 10.1021/acs.jmedchem.7b00675 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 2

Data from ChEMBL 36 via Core Engine