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Compound Detail

CHEMBL423638

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COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423638
Phase Preclinical
Structure Type MOL
InChI Key WSCRVCJAJAXULJ-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
5.31
ALogP
7
HBA
0
HBD
79.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29FN2O5S
MW 536.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.97

Activity Summary

IC50 11 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 8.52 7.565 3.0 4
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.35 6.74 45.0 4
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.58 4.58 26080.0 1
LNCaP
CHEMBL612518
 IC50 4.08 4.08 83400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3.0 nM 8.52 The compound was evaluated for its inhibitory activity against 5-lipoxygenase us... 11859001
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3.0 nM 8.52 Inhibitory concentration against arachidonate 5-lipoxygenase 16220969
Unchecked IC50 = 3.0 nM 8.52 Inhibition of potato tuber 5LOX by polarographic method 20045317
Prostaglandin G/H synthase 2 IC50 = 45.0 nM 7.35 Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic ... 15566290
Prostaglandin G/H synthase 2 IC50 = 50.0 nM 7.3 The compound was evaluated for its inhibitory activity against Prostaglandin G/H... 11859001
Prostaglandin G/H synthase 2 IC50 = 50.0 nM 7.3 Inhibitory concentration against prostaglandin G/H synthase 2 16220969
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 200.0 nM 6.7 Inhibition of 5-lipoxygenase in human whole blood 20451397
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionoph... 15566290
Prostaglandin G/H synthase 2 IC50 = 9700.0 nM 5.01 Inhibition of COX2 in human whole blood 20451397
Prostaglandin G/H synthase 1 IC50 = 26080.0 nM 4.58 Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic ... 15566290
LNCaP IC50 = 83400.0 nM 4.08 Antiproliferative activity against androgen-sensitive human LNCaP cells after 72... 15566290

Literature References

PubMed DOI Target Context # Activities
15566290 10.1021/jm0407761 LNCaP 9
15566290 10.1021/jm0407761 PC-3 5
11859001 10.1016/s0960-894x(02)00013-6 Rattus norvegicus 4
11859001 10.1016/s0960-894x(02)00013-6 Prostaglandin G/H synthase 1 2
15566290 10.1021/jm0407761 Unchecked 1
20451397 10.1016/j.bmc.2010.04.034 Polyunsaturated fatty acid 5-lipoxygenase 1
20451397 10.1016/j.bmc.2010.04.034 Prostaglandin G/H synthase 1 1
20451397 10.1016/j.bmc.2010.04.034 Prostaglandin G/H synthase 2 1
20451397 10.1016/j.bmc.2010.04.034 Unchecked 1
20045317 10.1016/j.bmcl.2009.12.047 Unchecked 1
15566290 10.1021/jm0407761 Polyunsaturated fatty acid 5-lipoxygenase 1
15566290 10.1021/jm0407761 Prostaglandin G/H synthase 2 1
15566290 10.1021/jm0407761 Prostaglandin G/H synthase 1 1
16220969 10.1021/jm058225d Polyunsaturated fatty acid 5-lipoxygenase 1
16220969 10.1021/jm058225d Prostaglandin G/H synthase 2 1
16220969 10.1021/jm058225d Prostaglandin G/H synthase 1 1
11859001 10.1016/s0960-894x(02)00013-6 Polyunsaturated fatty acid 5-lipoxygenase 1
11859001 10.1016/s0960-894x(02)00013-6 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine