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Compound Detail

CHEMBL4225537

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

Basic Information

ChEMBL ID CHEMBL4225537
Phase Preclinical
Structure Type MOL
InChI Key NDVQUNZCNAMROD-RZUBCFFCSA-N
2
Targets
14
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

523.7
MW (Da)
2.53
ALogP
7
HBA
3
HBD
135.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C27H33N5O4S
MW 523.66
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.59

Activity Summary

Kd 11 meas. best 7.28
IC50 3 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C
CHEMBL3301400
 Kd 7.28 7.0671 52.0 7
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 Kd 7.24 7.0575 58.0 4
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 IC50 7.06 6.4733 88.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 3.1 mL.min-1.g-1 Mus musculus
T1/2 0.002961 hr Homo sapiens
T1/2 3.0 hr Not specified
T1/2 0.001632 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 = 52.0 nM 7.28 Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon ... 28853884
von Hippel-Lindau disease tumor suppressor Kd = 58.0 nM 7.24 Displacement of FAM-labeled HIF-1alpha peptide from VCB (unknown origin) by fluo... 32939229
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 80.0 nM 7.1 Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluo... 28853884
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 80.0 nM 7.1 Binding affinity to VHL/Elongin B/Elongin C (unknown origin) assessed as dissoci... 37708384
von Hippel-Lindau disease tumor suppressor IC50 = 88.0 nM 7.06 Inhibition of VHL (unknown origin) by fluorescence polarization assay 32142281
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 90.0 nM 7.05 Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (u... 28853884
von Hippel-Lindau disease tumor suppressor Kd = 90.0 nM 7.05 Binding affinity to VHL (unknown origin) 30682255
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 90.0 nM 7.05 Binding affinity to VHL/Elongin B/Elongin C (unknown origin) using FAM-DEALA-Hyp... 37708384
von Hippel-Lindau disease tumor suppressor Kd = 90.0 nM 7.05 Binding affinity to VHL (unknown origin) assessed as dissociation constant by ca... 37224698
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 99.0 nM 7.0 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 = 129.0 nM 6.89 Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/El... 37708384
von Hippel-Lindau disease tumor suppressor Kd = 129.0 nM 6.89 Binding affinity to VHL (unknown origin) assessed as dissociation constant by fl... 38199162
von Hippel-Lindau disease tumor suppressor IC50 = 576.0 nM 6.24 Inhibition of NanoLuc-fused VHL (unknown origin) transfected in permeabilized HE... 37708384
von Hippel-Lindau disease tumor suppressor IC50 = 750.0 nM 6.12 Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cell... 37708384

Literature References

PubMed DOI Target Context # Activities
28853884 10.1021/acs.jmedchem.7b00675 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 11
37708384 10.1021/acs.jmedchem.3c00434 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 3
37708384 10.1021/acs.jmedchem.3c00434 Hypoxia-inducible factor 1-alpha 3
36996313 10.1021/acs.jmedchem.2c01817 von Hippel-Lindau disease tumor suppressor 3
36996313 10.1021/acs.jmedchem.2c01817 Baculoviral IAP repeat-containing protein 2 2
37708384 10.1021/acs.jmedchem.3c00434 von Hippel-Lindau disease tumor suppressor 2
36996313 10.1021/acs.jmedchem.2c01817 Baculoviral IAP repeat-containing protein 3 2
36996313 10.1021/acs.jmedchem.2c01817 E3 ubiquitin-protein ligase XIAP 2
36414177 10.1016/j.bmcl.2022.129083 Non-receptor tyrosine-protein kinase TYK2 2
28853884 10.1021/acs.jmedchem.7b00675 ADMET 2
28853884 10.1021/acs.jmedchem.7b00675 No relevant target 2
28853884 10.1021/acs.jmedchem.7b00675 HeLa 2
32939229 10.1021/acsmedchemlett.0c00265 von Hippel-Lindau disease tumor suppressor 1
32142281 10.1021/acs.jmedchem.9b01451 von Hippel-Lindau disease tumor suppressor 1
30682255 10.1021/acs.jmedchem.8b01596 von Hippel-Lindau disease tumor suppressor 1
36996313 10.1021/acs.jmedchem.2c01817 RPMI-8226 1
36996313 10.1021/acs.jmedchem.2c01817 JJN-3 1
36996313 10.1021/acs.jmedchem.2c01817 NCI-H929 1
38199162 10.1016/j.ejmech.2023.116041 von Hippel-Lindau disease tumor suppressor 1
36996313 10.1021/acs.jmedchem.2c01817 MOLM-13 1

Data from ChEMBL 36 via Core Engine