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Compound Detail

CHEMBL4437401

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CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437401
Phase Preclinical
Structure Type MOL
InChI Key VYJTVHQPRHYCQH-ZFIFVKQDSA-N
4
Targets
10
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

578.6
MW (Da)
1.85
ALogP
7
HBA
3
HBD
133.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32F2N4O6S
MW 578.64
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.53

Activity Summary

IC50 8 meas. best 7.7
EC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 EC50 8.4 8.275 4.0 2
Baculoviral IAP repeat-containing protein 2
CHEMBL5462
 IC50 7.7 7.66 20.0 2
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 7.55 7.375 28.0 4
Baculoviral IAP repeat-containing protein 3
CHEMBL5335
 IC50 7.4 7.365 40.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 EC50 = 4.0 nM 8.4 Induction of apoptosis in human SKOV3 cells assessed caspase-3 activation after ... 31095386
SK-OV-3 EC50 = 7.0 nM 8.15 Induction of apoptosis in human SKOV3 cells assessed caspase-3 activation after ... 31095386
Baculoviral IAP repeat-containing protein 2 IC50 = 20.0 nM 7.7 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 ... 31550155
Baculoviral IAP repeat-containing protein 2 IC50 = 24.0 nM 7.62 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 ... 31550155
E3 ubiquitin-protein ligase XIAP IC50 = 28.0 nM 7.55 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 28.0 nM 7.55 Inhibition of N-terminal His-tagged human XIAP-BIR3 (253 to 347 residues) expres... 31550155
Baculoviral IAP repeat-containing protein 3 IC50 = 40.0 nM 7.4 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 ... 31550155
Baculoviral IAP repeat-containing protein 3 IC50 = 47.0 nM 7.33 Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 ... 31550155
E3 ubiquitin-protein ligase XIAP IC50 = 63.0 nM 7.2 Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... 31095386
E3 ubiquitin-protein ligase XIAP IC50 = 63.0 nM 7.2 Inhibition of N-terminal His-tagged human XIAP-BIR3 (253 to 347 residues) expres... 31550155

Literature References

PubMed DOI Target Context # Activities
31095386 10.1021/acs.jmedchem.9b00561 E3 ubiquitin-protein ligase XIAP 6
31550155 10.1021/acs.jmedchem.9b01108 Baculoviral IAP repeat-containing protein 3 5
31550155 10.1021/acs.jmedchem.9b01108 Baculoviral IAP repeat-containing protein 2 5
31550155 10.1021/acs.jmedchem.9b01108 E3 ubiquitin-protein ligase XIAP 5
31550155 10.1021/acs.jmedchem.9b01108 A549 3
31550155 10.1021/acs.jmedchem.9b01108 SK-MEL-28 3
31095386 10.1021/acs.jmedchem.9b00561 ADMET 2
31095386 10.1021/acs.jmedchem.9b00561 SK-OV-3 2

Data from ChEMBL 36 via Core Engine