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Compound Detail

CHEMBL278293

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N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CC5COC(C4)O5)n3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278293
Phase Preclinical
Structure Type MOL
InChI Key LBKHEHIDDIEBSX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
9
PK Parameters
14
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.67
ALogP
7
HBA
1
HBD
97.7
PSA (Ų)
0.47
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 C27H22N2O5
MW 454.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.03

Activity Summary

IC50 9 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.8 7.735 1.6 4
Unchecked
CHEMBL612545
 IC50 8.8 8.8 1.6 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.7 7.7 20.0 3

Pharmacokinetic Data

Parameter Value Units Species
Cmax 5000.0 nM Rattus norvegicus
Cmax 5000.0 nM Rattus norvegicus
F 26.0 % Rattus norvegicus
F 73.0 % Canis lupus familiaris
F 26.0 % Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus
T1/2 16.0 hr Canis lupus familiaris
T1/2 16.0 hr Canis lupus familiaris
T1/2 5.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1.6 nM 8.8 Compound was evaluated for production of leukotriene B4 in Ca+2 -ionophore -acti... 9288168
Unchecked IC50 = 1.6 nM 8.8 Compound was evaluated for in vitro inhibition of leukotriene (LTB4) in human pe... 9871745
Unchecked IC50 = 1.6 nM 8.8 Inhibition of Leukotriene B4 production in human blood Polymorphonuclear neutrop... 34213340
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 20.0 nM 7.7 Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectr... 9288168
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 20.0 nM 7.7 Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygena... 9871745
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 20.0 nM 7.7 Inhibition of human 5-LO expressed in Sf9 cells by spectrophotometric assay 34213340
Homo sapiens IC50 = 42.0 nM 7.38 Compound was evaluated for production of leukotriene B4 in human whole blood (HW... 9288168
Homo sapiens IC50 = 42.0 nM 7.38 Compound was evaluated for in vitro inhibition of leukotriene (LTB4) in human wh... 9871745
Homo sapiens IC50 = 42.0 nM 7.38 Inhibition of Leukotriene B4 production in human whole blood 34213340

Literature References

PubMed DOI Target Context # Activities
34213340 10.1021/acs.jmedchem.1c00790 ADMET 5
9288168 10.1021/jm970046b Rattus norvegicus 4
9288168 10.1021/jm970046b Canis familiaris 3
9288168 10.1021/jm970046b Homo sapiens 2
9288168 10.1021/jm970046b Polyunsaturated fatty acid 5-lipoxygenase 1
9288168 10.1021/jm970046b ADMET 1
9288168 10.1021/jm970046b Unchecked 1
9288168 10.1021/jm970046b Ovis aries 1
9871745 10.1016/s0960-894x(98)00201-7 Polyunsaturated fatty acid 5-lipoxygenase 1
9871745 10.1016/s0960-894x(98)00201-7 Unchecked 1
9871745 10.1016/s0960-894x(98)00201-7 Homo sapiens 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