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Compound Detail

CHEMBL5421220

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Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421220
Phase Preclinical
Structure Type MOL
InChI Key NBHYPBDUODSQHJ-DTPUHQDNSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
3.60
ALogP
6
HBA
3
HBD
111.6
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 C28H37FN4O4S
MW 544.69
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 6.91
Kd 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C
CHEMBL3301400
 Kd 7.6 7.515 25.0 2
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 IC50 6.91 6.85 122.0 2

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 = 25.0 nM 7.6 Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobi... 37708384
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 37.0 nM 7.43 Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/El... 37708384
von Hippel-Lindau disease tumor suppressor IC50 = 122.0 nM 6.91 Inhibition of NanoLuc-fused VHL (unknown origin) transfected in permeabilized HE... 37708384
von Hippel-Lindau disease tumor suppressor IC50 = 164.0 nM 6.79 Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cell... 37708384

Literature References

PubMed DOI Target Context # Activities
37708384 10.1021/acs.jmedchem.3c00434 Hypoxia-inducible factor 1-alpha 7
37708384 10.1021/acs.jmedchem.3c00434 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 3
37708384 10.1021/acs.jmedchem.3c00434 Unchecked 2
37708384 10.1021/acs.jmedchem.3c00434 von Hippel-Lindau disease tumor suppressor 2
37708384 10.1021/acs.jmedchem.3c00434 No relevant target 1
37708384 10.1021/acs.jmedchem.3c00434 Albumin 1

Data from ChEMBL 36 via Core Engine