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Compound Detail

CHEMBL275887

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CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275887
Phase Preclinical
Structure Type MOL
InChI Key ZXTQNTHPGKKAHX-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

635.2
MW (Da)
8.35
ALogP
7
HBA
1
HBD
81.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35ClN6OS
MW 635.24
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 8.1 7.4467 8.0 3
Homo sapiens
CHEMBL372
 IC50 8.1 8.05 8.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 7.8 7.785 16.0 2
Rattus norvegicus
CHEMBL376
 IC50 5.82 5.82 1500.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 10000.0 nM Rattus norvegicus
F 40.0 % Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 8.0 nM 8.1 Effect on production of LTB4 in human polymorphonuclear (HPMN) leukocytes 8164257
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 8.0 nM 8.1 In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human p... 8410991
Homo sapiens IC50 = 10.0 nM 8.0 Tested for inhibition of leukotriene B4 synthesis in human PMN leukocytes at 5*1... 8410991
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 16.0 nM 7.8 Tested for inhibition of 5-HPETE production by rat 5-LO; value ranges from 16-36... 8410991
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 17.0 nM 7.77 In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from ra... 8410991
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 75.0 nM 7.12 Tested for activity against 5-Lipoxygenase (5-LO) 8164257
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 75.0 nM 7.12 Tested for inhibition of 5-HPETE production by human 5-LO 8410991
Rattus norvegicus IC50 = 1500.0 nM 5.82 Tested for ex-vivo inhibition of leukotriene B4 biosynthesis in rat whole blood 8410991
Arachidonate 12-lipoxygenase IC50 = 2800.0 nM 5.55 Tested for inhibition against porcine 12-LO 8410991

Literature References

PubMed DOI Target Context # Activities
8410991 10.1021/jm00071a008 Rattus norvegicus 6
8410991 10.1021/jm00071a008 Polyunsaturated fatty acid 5-lipoxygenase 4
8410991 10.1021/jm00071a008 Monkey 4
8410991 10.1021/jm00071a008 ADMET 2
8164257 10.1021/jm00034a013 Polyunsaturated fatty acid 5-lipoxygenase 1
8164257 10.1021/jm00034a013 Homo sapiens 1
8164257 10.1021/jm00034a013 Rattus norvegicus 1
8410991 10.1021/jm00071a008 Homo sapiens 1
8410991 10.1021/jm00071a008 Arachidonate 12-lipoxygenase 1
8410991 10.1021/jm00071a008 Prostaglandin G/H synthase (cyclooxygenase) 1

Data from ChEMBL 36 via Core Engine