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Compound Detail

CHEMBL4283320

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CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283320
Phase Preclinical
Structure Type MOL
InChI Key LONHQWHCOSJIFB-ZMVGRULKSA-N
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

573.7
MW (Da)
-0.23
ALogP
7
HBA
5
HBD
188.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N5O7S
MW 573.67
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.39

Activity Summary

IC50 5 meas. best 7.42
Kd 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 7.42 7.3725 38.3 4
Baculoviral IAP repeat-containing protein 2
CHEMBL5462
 IC50 6.84 6.84 143.5 1
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 Kd 6.81 6.81 155.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase XIAP IC50 = 38.3 nM 7.42 Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant X... 29940121
E3 ubiquitin-protein ligase XIAP IC50 = 39.0 nM 7.41 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 47.0 nM 7.33 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 47.0 nM 7.33 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
Baculoviral IAP repeat-containing protein 2 IC50 = 143.5 nM 6.84 Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by... 29940121
E3 ubiquitin-protein ligase XIAP Kd = 155.0 nM 6.81 Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 34... 29940121

Literature References

PubMed DOI Target Context # Activities
31095386 10.1021/acs.jmedchem.9b00561 E3 ubiquitin-protein ligase XIAP 5
29940121 10.1021/acs.jmedchem.8b00810 E3 ubiquitin-protein ligase XIAP 2
29940121 10.1021/acs.jmedchem.8b00810 Baculoviral IAP repeat-containing protein 2 1
31095386 10.1021/acs.jmedchem.9b00561 No relevant target 1

Data from ChEMBL 36 via Core Engine