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Compound Detail

CHEMBL97380

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N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97380
Phase Preclinical
Structure Type MOL
InChI Key CHLJRXIFRPILDX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
5.27
ALogP
6
HBA
1
HBD
84.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23NO5
MW 453.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.23

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.52 7.5 3.0 5
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.72 6.72 190.0 3

Pharmacokinetic Data

Parameter Value Units Species
Cmax 2500.0 nM Rattus norvegicus
Cmax 2500.0 nM Rattus norvegicus
F 10.0 % Rattus norvegicus
F 10.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 3.0 nM 8.52 Test inhibition of LTB4 production in human peripheral blood polymorphonuclear l... 8831761
Homo sapiens IC50 = 3.0 nM 8.52 Compound was evaluated for production of leukotriene B4 in Ca+2 -ionophore -acti... 9288168
Unchecked IC50 = 3.0 nM 8.52 Inhibition of Leukotriene B4 production in human blood Polymorphonuclear neutrop... 34213340
Homo sapiens IC50 = 150.0 nM 6.82 Compound was tested for the inhibition of LTB4 production in human whole blood (... 8831761
Homo sapiens IC50 = 150.0 nM 6.82 Compound was evaluated for production of leukotriene B4 in human whole blood (HW... 9288168
Homo sapiens IC50 = 150.0 nM 6.82 Inhibition of Leukotriene B4 production in human whole blood 34213340
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 190.0 nM 6.72 Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxyge... 8831761
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 190.0 nM 6.72 Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectr... 9288168
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 190.0 nM 6.72 Inhibition of human 5-LO expressed in Sf9 cells by spectrophotometric assay 34213340

Literature References

PubMed DOI Target Context # Activities
34213340 10.1021/acs.jmedchem.1c00790 ADMET 3
8831761 10.1021/jm960301c Homo sapiens 2
9288168 10.1021/jm970046b Homo sapiens 2
8831761 10.1021/jm960301c Polyunsaturated fatty acid 5-lipoxygenase 1
9288168 10.1021/jm970046b Polyunsaturated fatty acid 5-lipoxygenase 1
9288168 10.1021/jm970046b ADMET 1
9288168 10.1021/jm970046b Rattus norvegicus 1
34213340 10.1021/acs.jmedchem.1c00790 Homo sapiens 1
34213340 10.1021/acs.jmedchem.1c00790 Polyunsaturated fatty acid 5-lipoxygenase 1
34213340 10.1021/acs.jmedchem.1c00790 Unchecked 1

Data from ChEMBL 36 via Core Engine