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Compound Detail

CHEMBL105139

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CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105139
Phase Preclinical
Structure Type MOL
InChI Key IONAQTGMWFXHIX-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.65
ALogP
5
HBA
2
HBD
58.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3OS
MW 299.40
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL1835
 IC50 8.05 7.55 9.0 2
Unchecked
CHEMBL612545
 IC50 7.1 7.1 80.0 1
Thromboxane-A synthase
CHEMBL4028
 IC50 7.05 7.05 90.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.0 7.0 100.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 7.0 6.82 100.0 2
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 6.68 6.68 210.0 1
Homo sapiens
CHEMBL372
 IC50 6.08 6.02 830.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 9.0 nM 8.05 Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in micro... 7932529
Unchecked IC50 = 80.0 nM 7.1 Tested for inhibitory activity against thromboxane B2 (TXB2) in human platelets 7932529
Thromboxane-A synthase IC50 = 90.0 nM 7.05 Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-... 7932529
Thromboxane-A synthase IC50 = 90.0 nM 7.05 Inhibitory concentration against thromboxane A2 synthase 16220969
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 100.0 nM 7.0 Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-... 7932529
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 100.0 nM 7.0 Inhibitory concentration against arachidonate 5-lipoxygenase 16220969
Leukotriene B4 receptor 1 IC50 = 210.0 nM 6.68 Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human n... 7932529
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 230.0 nM 6.64 Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cell... 7932529
Homo sapiens IC50 = 830.0 nM 6.08 Tested for inhibitory activity against the production of leukotriene B4 (LTB4) i... 7932529
Homo sapiens IC50 = 1100.0 nM 5.96 Tested for inhibitory activity against the production of thromboxane B2 (TXB2) i... 7932529

Literature References

PubMed DOI Target Context # Activities
7932529 10.1021/jm00045a011 Unchecked 4
7932529 10.1021/jm00045a011 Homo sapiens 3
7932529 10.1021/jm00045a011 Polyunsaturated fatty acid 5-lipoxygenase 2
7932529 10.1021/jm00045a011 Thromboxane-A synthase 2
7932529 10.1021/jm00045a011 Cyclooxygenase 2
7932529 10.1021/jm00045a011 Leukotriene B4 receptor 1 1
7932529 10.1021/jm00045a011 Myeloperoxidase 1
7932529 10.1021/jm00045a011 Rattus norvegicus 1
16220969 10.1021/jm058225d Polyunsaturated fatty acid 5-lipoxygenase 1
16220969 10.1021/jm058225d Thromboxane-A synthase 1

Data from ChEMBL 36 via Core Engine