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Compound Detail

CHEMBL78938

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CC(Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78938
Phase Preclinical
Structure Type MOL
InChI Key QNXSCUVJFCVBHE-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

601.2
MW (Da)
9.58
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H37ClN2O3S
MW 601.21
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.51

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.3 7.276 5.0 5
Arachidonate 5-lipoxygenase-activating protein
CHEMBL4550
 IC50 8.15 7.63 7.0 3

Pharmacokinetic Data

Parameter Value Units Species
F 48.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 5.0 nM 8.3 In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polym... 10476875
Arachidonate 5-lipoxygenase-activating protein IC50 = 7.0 nM 8.15 Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase act... 10476875
Homo sapiens IC50 = 9.0 nM 8.05 In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polym... 10476875
Arachidonate 5-lipoxygenase-activating protein IC50 = 16.0 nM 7.8 Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase act... 10476875
Homo sapiens IC50 = 32.0 nM 7.5 In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polym... 10476875
Arachidonate 5-lipoxygenase-activating protein IC50 = 116.0 nM 6.94 Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase act... 10476875
Homo sapiens IC50 = 362.0 nM 6.44 The drug dependent inhibition of LTB4 biosynthesis in human whole blood (HWB) ac... 10476875
Homo sapiens IC50 = 803.0 nM 6.09 The drug dependent inhibition of LTB4 biosynthesis in human whole blood (HWB) ac... 10476875

Literature References

PubMed DOI Target Context # Activities
10476875 10.1016/s0960-894x(99)00399-6 Homo sapiens 6
10476875 10.1016/s0960-894x(99)00399-6 Rattus norvegicus 4
10476875 10.1016/s0960-894x(99)00399-6 Arachidonate 5-lipoxygenase-activating protein 3

Data from ChEMBL 36 via Core Engine