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Compound Detail

CHEMBL3260851

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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260851
Phase Preclinical
Structure Type MOL
InChI Key AFUSGLDYQSDIEU-NQIIRXRSSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
2.90
ALogP
6
HBA
3
HBD
108.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O3S
MW 450.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

IC50 5 meas. best 6.17
Ki 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 IC50 6.17 6.11 670.0 2
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 Ki 6.17 6.17 670.0 1
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C
CHEMBL3301400
 IC50 6.05 5.7 900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor IC50 = 670.0 nM 6.17 Inhibition of VHL (unknown origin) by fluorescence polarization assay 32142281
von Hippel-Lindau disease tumor suppressor Ki = 670.0 nM 6.17 Binding affinity to VHL (unknown origin) assessed as inhibition constant 37178483
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C IC50 = 900.0 nM 6.05 Displacement of FAM-DEALAHyp-YIPD from VHL/elongins-B/elonginC (unknown origin) ... 24751445
von Hippel-Lindau disease tumor suppressor IC50 = 900.0 nM 6.05 Inhibition of VHL (unknown origin) by fluorescence polarization assay 30682255
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C IC50 = 900.0 nM 6.05 Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD a... 38199162
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C IC50 = 10080.0 nM 5.0 Inhibition of VHL (unknown origin) (1 to 213 residues)/ElonginC/ElonginB express... 38199162

Literature References

PubMed DOI Target Context # Activities
38199162 10.1016/j.ejmech.2023.116041 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 2
24751445 10.1016/j.bmcl.2014.03.095 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 1
30682255 10.1021/acs.jmedchem.8b01596 von Hippel-Lindau disease tumor suppressor 1
32142281 10.1021/acs.jmedchem.9b01451 von Hippel-Lindau disease tumor suppressor 1
37178483 10.1016/j.ejmech.2023.115444 von Hippel-Lindau disease tumor suppressor 1

Data from ChEMBL 36 via Core Engine