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Compound Detail

CHEMBL3604137

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O=C(Nc1ccc(F)cn1)c1cc[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604137
Phase Preclinical
Structure Type MOL
InChI Key ALTKPBXHCBSGOR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
1.20
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7FN4O
MW 206.18
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -2.67

Activity Summary

IC50 2 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 6.93 6.595 118.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 17.0 mL.min-1.g-1 Homo sapiens
T1/2 0.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 118.0 nM 6.93 Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion ... 26037322
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 550.0 nM 6.26 Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in con... 26037322

Literature References

PubMed DOI Target Context # Activities
26037322 10.1016/j.bmcl.2015.05.004 Polyunsaturated fatty acid lipoxygenase ALOX15 4
26037322 10.1016/j.bmcl.2015.05.004 No relevant target 3
26037322 10.1016/j.bmcl.2015.05.004 ADMET 3
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 3A4 2
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 2E1 2
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 2D6 2
26037322 10.1016/j.bmcl.2015.05.004 Arachidonate 12-lipoxygenase 2
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 2C19 2
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 1A2 2
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 2B6 2
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 2C8 2
26037322 10.1016/j.bmcl.2015.05.004 Cytochrome P450 2C9 2
26037322 10.1016/j.bmcl.2015.05.004 Caco-2 1
26037322 10.1016/j.bmcl.2015.05.004 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26037322 10.1016/j.bmcl.2015.05.004 Escherichia coli 1
26037322 10.1016/j.bmcl.2015.05.004 Unchecked 1
26037322 10.1016/j.bmcl.2015.05.004 Prostaglandin G/H synthase 2 1
26037322 10.1016/j.bmcl.2015.05.004 Prostaglandin G/H synthase 1 1
26037322 10.1016/j.bmcl.2015.05.004 Polyunsaturated fatty acid lipoxygenase ALOX12 1
26037322 10.1016/j.bmcl.2015.05.004 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine