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Compound Detail

CHEMBL3113165

VLX-1005
🧪 Phase II
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🧪 Phase II
COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3113165
Name VLX-1005
Phase Phase II
Structure Type MOL
InChI Key OWHBVKBNNRYMIN-UHFFFAOYSA-N

Known Names

ML-355 ML355 Vlx-1005
4
Targets
17
Activities
2
Assay Types
14
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

441.5
MW (Da)
4.42
ALogP
7
HBA
3
HBD
100.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C21H19N3O4S2
MW 441.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.69

Indications

Thrombocytopenia

Activity Summary

IC50 15 meas. best 6.55
Ki 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.55 6.0556 280.0 9
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 6.47 6.46 340.0 3
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 Ki 6.46 6.3 350.0 2
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3225
 IC50 6.0 6.0 1000.0 1
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 5.01 5.01 9700.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 29582.51 ng.hr.mL-1 Mus musculus
AUC 15012.02 ng.hr.mL-1 Mus musculus
CL 3.4 mL.min-1.kg-1 Mus musculus
Cmax 38000.0 nM Mus musculus
Cmax 112000.0 nM Mus musculus
F 19.8 % Mus musculus
MRT 2.44 hr Mus musculus
T1/2 0.1333 hr Rattus norvegicus
T1/2 2.9 hr Mus musculus
T1/2 3.4 hr Mus musculus
T1/2 5.0 hr Mus musculus
T1/2 0.5 hr Rattus norvegicus
Tmax 0.25 hr Mus musculus
Vd 0.55 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 280.0 nM 6.55 Inhibition of human 12-LOX R402L mutant using arachidonic acid as substrate by U... 34507163
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 340.0 nM 6.47 Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic aci... 24393039
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 340.0 nM 6.47 UV-vis cuvette-based assay: UV-vis cuvette-based assay. -
Polyunsaturated fatty acid lipoxygenase ALOX12 Ki = 350.0 nM 6.46 Uncompetitive inhibition of N-terminal His6-tagged human platelet 12-LOX using a... 24393039
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 360.0 nM 6.44 Inhibition of wild type human N-terminal His-tagged 12-LOX using arachidonic aci... 34507163
Unchecked IC50 = 490.0 nM 6.31 Inhibition of human 12-LOX F414L mutant using arachidonic acid as substrate by U... 34507163
Unchecked IC50 = 620.0 nM 6.21 Inhibition of human 12-LOX A417I mutant using arachidonic acid as substrate by U... 34507163
Polyunsaturated fatty acid lipoxygenase ALOX12 Ki = 720.0 nM 6.14 Competitive inhibition of N-terminal His6-tagged human platelet 12-LOX using ara... 24393039
Unchecked IC50 = 760.0 nM 6.12 Inhibition of human 12-LOX V418M mutant using arachidonic acid as substrate by U... 34507163
Unchecked IC50 = 830.0 nM 6.08 Inhibition of human 12-LOX A417I/V418M double mutant using arachidonic acid as s... 34507163
Unchecked IC50 = 890.0 nM 6.05 Inhibition of human 12-LOX F352L mutant using arachidonic acid as substrate by U... 34507163
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 1000.0 nM 6.0 Inhibition of 12-LOX in mouse BTC3 cells assessed as inhibition of arachidonic a... 24393039
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of human 12-LOX L407A mutant using arachidonic acid as substrate by U... 34507163
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of human 12-LOX H596L mutant using arachidonic acid as substrate by U... 34507163
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of human 12-LOX L407G mutant using arachidonic acid as substrate by U... 34507163
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 9700.0 nM 5.01 Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidoni... 24393039
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 9700.0 nM 5.01 UV-vis cuvette-based assay: UV-vis cuvette-based assay. -

Literature References

PubMed DOI Target Context # Activities
34507163 10.1016/j.bmc.2021.116347 Unchecked 13
24393039 10.1021/jm4016476 Mus musculus 11
24393039 10.1021/jm4016476 Polyunsaturated fatty acid lipoxygenase ALOX12 10
- 10.6019/CHEMBL5303304 Fibroblast 10
24393039 10.1021/jm4016476 No relevant target 5
24393039 10.1021/jm4016476 ADMET 4
24393039 10.1021/jm4016476 Liver microsome 3
- 10.6019/CHEMBL5303304 U2OS 3
24393039 10.1021/jm4016476 Caco-2 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
34507163 10.1016/j.bmc.2021.116347 Polyunsaturated fatty acid lipoxygenase ALOX12 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24393039 10.1021/jm4016476 Polyunsaturated fatty acid lipoxygenase ALOX15 1
24393039 10.1021/jm4016476 Unchecked 1
24393039 10.1021/jm4016476 Polyunsaturated fatty acid lipoxygenase ALOX15B 1
24393039 10.1021/jm4016476 Polyunsaturated fatty acid 5-lipoxygenase 1
24393039 10.1021/jm4016476 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine