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Compound Detail

CHEMBL4225470

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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225470
Phase Preclinical
Structure Type MOL
InChI Key GFNCBUDQFXZVNN-SVFBPWRDSA-N
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
2.73
ALogP
6
HBA
3
HBD
111.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33FN4O4S
MW 516.64
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.48

Activity Summary

Kd 5 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C
CHEMBL3301400
 Kd 7.8 7.4575 16.0 4
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 Kd 7.36 7.36 44.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.9 mL.min-1.g-1 Mus musculus
T1/2 0.003317 hr Homo sapiens
T1/2 3.0 hr Not specified
T1/2 0.001965 hr Homo sapiens

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 = 16.0 nM 7.8 Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon ... 28853884
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 24.0 nM 7.62 Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon ... 28853884
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 44.0 nM 7.36 Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (u... 28853884
von Hippel-Lindau disease tumor suppressor Kd = 44.0 nM 7.36 Binding affinity to VHL (unknown origin) assessed as dissociation constant 37224698
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 90.0 nM 7.05 Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluo... 28853884

Literature References

PubMed DOI Target Context # Activities
28853884 10.1021/acs.jmedchem.7b00675 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 12
37708384 10.1021/acs.jmedchem.3c00434 Hypoxia-inducible factor 1-alpha 4
28853884 10.1021/acs.jmedchem.7b00675 HeLa 2
28853884 10.1021/acs.jmedchem.7b00675 No relevant target 2
28853884 10.1021/acs.jmedchem.7b00675 ADMET 2
37708384 10.1021/acs.jmedchem.3c00434 No relevant target 1
37708384 10.1021/acs.jmedchem.3c00434 Albumin 1
37224698 10.1016/j.bmc.2023.117334 von Hippel-Lindau disease tumor suppressor 1

Data from ChEMBL 36 via Core Engine