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Compound Detail

CHEMBL38958

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CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38958
Phase Preclinical
Structure Type MOL
InChI Key UHYGTCSPRAOTBE-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

537.1
MW (Da)
7.86
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.22
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 C30H33ClN2O3S
MW 537.13
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.81

Activity Summary

IC50 9 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.1 9.1 0.8 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 9.0 9.0 1.0 1
Arachidonate 5-lipoxygenase-activating protein
CHEMBL4550
 IC50 8.77 8.645 1.7 2
Homo sapiens
CHEMBL372
 IC50 8.7 7.795 2.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 7.94 7.94 11.5 1
5-lipoxygenase/FLAP
CHEMBL2111402
 IC50 7.3 7.3 50.0 1
Blood
CHEMBL613416
 IC50 6.29 6.29 512.0 1

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
Unchecked IC50 = 0.8 nM 9.1 Inhibition of calcium ionophore A-23187-stimulated LTB4 production in human leuk... 19739647
Cytochrome P450 2C9 IC50 = 1.0 nM 9.0 Inhibition of CYP2C9 19739647
Arachidonate 5-lipoxygenase-activating protein IC50 = 1.7 nM 8.77 Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-y... 19739647
Homo sapiens IC50 = 2.0 nM 8.7 In vitro inhibition of LTB4 biosynthesis in Ca++ ionophore activated human polym... 10476875
Arachidonate 5-lipoxygenase-activating protein IC50 = 3.0 nM 8.52 Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase act... 10476875
Cytochrome P450 3A4 IC50 = 11.5 nM 7.94 Inhibition of CYP3A4 19739647
5-lipoxygenase/FLAP IC50 = 50.0 nM 7.3 Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measu... -
Homo sapiens IC50 = 130.0 nM 6.89 The drug dependent inhibition of LTB4 biosynthesis in human whole blood (HWB) ac... 10476875
Blood IC50 = 512.0 nM 6.29 Inhibition of calcium ionophore A-23187-stimulated LTB4 production in human whol... 19739647

Literature References

PubMed DOI Target Context # Activities
10476875 10.1016/s0960-894x(99)00399-6 Rattus norvegicus 5
10476875 10.1016/s0960-894x(99)00399-6 Homo sapiens 2
- 10.1016/S0960-894X(96)00271-5 Homo sapiens 1
- 10.1016/S0960-894X(96)00271-5 5-lipoxygenase/FLAP 1
- 10.1016/S0960-894X(96)00271-5 Rattus norvegicus 1
10476875 10.1016/s0960-894x(99)00399-6 Arachidonate 5-lipoxygenase-activating protein 1
19739647 10.1021/jm900945d Arachidonate 5-lipoxygenase-activating protein 1
19739647 10.1021/jm900945d Unchecked 1
19739647 10.1021/jm900945d Blood 1
19739647 10.1021/jm900945d Cytochrome P450 2C9 1
19739647 10.1021/jm900945d Cytochrome P450 3A4 1
19739647 10.1021/jm900945d Cytochrome P450 2D6 1
19739647 10.1021/jm900945d Cytochrome P450 1A2 1
19739647 10.1021/jm900945d Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine