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Compound Detail

CHEMBL4565531

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CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565531
Phase Preclinical
Structure Type MOL
InChI Key JAHUHEDUDMTTTF-COWZOJLOSA-N
2
Targets
8
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
2.81
ALogP
6
HBA
3
HBD
111.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
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 -0.50

Activity Summary

IC50 5 meas. best 6.89
Kd 3 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 Kd 7.2 6.9567 63.0 3
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 IC50 6.89 6.84 130.0 2
Unchecked
CHEMBL612545
 IC50 6.71 6.53 196.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 57.7 mL.min-1.kg-1 Mus musculus
F 2.7 % Mus musculus
T1/2 3.8 hr Mus musculus
Vd 0.9 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor Kd = 63.0 nM 7.2 Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK29... 38199162
von Hippel-Lindau disease tumor suppressor Kd = 120.0 nM 6.92 Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK... 38809766
von Hippel-Lindau disease tumor suppressor IC50 = 130.0 nM 6.89 Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cell... 38199162
von Hippel-Lindau disease tumor suppressor IC50 = 164.0 nM 6.79 Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based bindi... 30629437
von Hippel-Lindau disease tumor suppressor Kd = 180.0 nM 6.75 Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK... 38809766
Unchecked IC50 = 196.0 nM 6.71 Binding affinity to His-TEV-tagged VHL (54 to 213 residues) (unknown origin)/Elo... 30990042
Unchecked IC50 = 343.0 nM 6.46 Competitive binding affinity to His-tagged VHL/Elongin C/Elongin B (unknown orig... 38197882
Unchecked IC50 = 380.1 nM 6.42 Competitive binding affinity to His-tagged VHL/Elongin C/Elongin B/KRAS G12D mut... 38197882

Literature References

PubMed DOI Target Context # Activities
38809766 10.1021/acs.jmedchem.3c02203 ADMET 9
38197882 10.1021/acs.jmedchem.3c01622 Unchecked 3
36563407 10.1021/acs.jmedchem.2c01990 von Hippel-Lindau disease tumor suppressor/Nicotinamide phosphoribosyltransferase 2
38581732 10.1016/j.ejmech.2024.116367 von Hippel-Lindau disease tumor suppressor/E3 ubiquitin-protein ligase Mdm2 2
38809766 10.1021/acs.jmedchem.3c02203 von Hippel-Lindau disease tumor suppressor 2
38199162 10.1016/j.ejmech.2023.116041 von Hippel-Lindau disease tumor suppressor 2
30990042 10.1021/acs.jmedchem.8b01572 Unchecked 1
30629437 10.1021/acs.jmedchem.8b01631 von Hippel-Lindau disease tumor suppressor 1
36563407 10.1021/acs.jmedchem.2c01990 Nicotinamide phosphoribosyltransferase 1
36563407 10.1021/acs.jmedchem.2c01990 A2780 1

Data from ChEMBL 36 via Core Engine