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Compound Detail

CHEMBL20403

ZD-2138
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COC1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20403
Name ZD-2138
Phase Preclinical
Structure Type MOL
InChI Key SLZBEPLWGGRZAY-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.91
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FNO4
MW 397.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.41

Activity Summary

IC50 13 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 8.52 8.52 3.0 1
Homo sapiens
CHEMBL372
 IC50 8.0 7.62 10.0 5
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.7 7.306 20.0 5
Cysteinyl leukotriene receptor 1
CHEMBL5645
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 3.0 nM 8.52 Compound was tested for in vitro inhibition against murine macrophage 8709092
Homo sapiens IC50 = 10.0 nM 8.0 Test inhibition of LTB4 production in human peripheral blood polymorphonuclear l... 8831761
Homo sapiens IC50 = 20.0 nM 7.7 In vitro inhibition of LTB4 production in human blood. -
Homo sapiens IC50 = 20.0 nM 7.7 Compound was tested for in vitro inhibition against human whole blood 8709092
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 20.0 nM 7.7 In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiti... 1321908
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 20.0 nM 7.7 Inhibition of 5-lipoxygenase in human whole blood 20451397
Homo sapiens IC50 = 25.0 nM 7.6 In vitro inhibitory activity against LTB4 synthesis in A-23187 stimulated human ... -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 27.0 nM 7.57 Inhibition of 5-lipoxygenase from human whole blood 8289184
Homo sapiens IC50 = 80.0 nM 7.1 Compound was tested for the inhibition of LTB4 production in human whole blood (... 8831761
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 83.0 nM 7.08 Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionoph... 15566290
Cysteinyl leukotriene receptor 1 IC50 = 300.0 nM 6.52 Inhibition of guinea pig leukotriene D4 36731273
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 330.0 nM 6.48 Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxyge... 8831761
Unchecked IC50 = 330.0 nM 6.48 Inhibition of potato tuber 5LOX by polarographic method 20045317

Literature References

PubMed DOI Target Context # Activities
1321908 10.1021/jm00092a010 Rattus norvegicus 3
8831761 10.1021/jm960301c Homo sapiens 2
- 10.6019/CHEMBL3301361 No relevant target 2
1321908 10.1021/jm00092a010 No relevant target 2
8709092 10.1021/jm960088k Mus musculus 2
- 10.1016/0960-894X(96)00058-3 Rattus norvegicus 1
8709092 10.1021/jm960088k Homo sapiens 1
36731273 10.1016/j.ejmech.2023.115151 Cysteinyl leukotriene receptor 1 1
15566290 10.1021/jm0407761 Prostaglandin G/H synthase 1 1
15566290 10.1021/jm0407761 Polyunsaturated fatty acid 5-lipoxygenase 1
15566290 10.1021/jm0407761 Prostaglandin G/H synthase 2 1
- 10.1016/0960-894X(95)00578-H Homo sapiens 1
1321908 10.1021/jm00092a010 Unchecked 1
- 10.1016/0960-894X(96)00058-3 No relevant target 1
1321908 10.1021/jm00092a010 Polyunsaturated fatty acid 5-lipoxygenase 1
- 10.1016/0960-894X(96)00058-3 Homo sapiens 1
8831761 10.1021/jm960301c Polyunsaturated fatty acid 5-lipoxygenase 1
8289184 10.1021/jm00027a014 Polyunsaturated fatty acid 5-lipoxygenase 1
8709092 10.1021/jm960088k ADMET 1
8709092 10.1021/jm960088k Cavia porcellus 1

Data from ChEMBL 36 via Core Engine