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Compound Detail

CHEMBL437540

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Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437540
Phase Preclinical
Structure Type MOL
InChI Key HYPHGMNLWIKEMB-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.75
ALogP
6
HBA
1
HBD
44.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N5S
MW 313.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 4.75
Ki 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Seed linoleate 13S-lipoxygenase-1
CHEMBL4586
 Ki 6.7 6.695 198.0 2
Unchecked
CHEMBL612545
 IC50 4.75 4.61 18000.0 4
Seed linoleate 13S-lipoxygenase-1
CHEMBL4586
 IC50 4.71 4.545 19500.0 2
Lipoxygenase
CHEMBL1641359
 IC50 4.67 4.67 21200.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.16 4.16 69600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Seed linoleate 13S-lipoxygenase-1 Ki = 198.0 nM 6.7 Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decreas... -
Seed linoleate 13S-lipoxygenase-1 Ki = 204.0 nM 6.69 Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decreas... -
Unchecked IC50 = 18000.0 nM 4.75 Inhibition of soybean 15-lipoxygenase 17210254
Seed linoleate 13S-lipoxygenase-1 IC50 = 19500.0 nM 4.71 Competitive inhibition of Glycine max (soybean) 15-lipoxygenase activity using l... -
Unchecked IC50 = 21200.0 nM 4.67 Inhibition of soybean 15-lipoxygenase by MBTH-DMAB method 23047230
Lipoxygenase IC50 = 21200.0 nM 4.67 Inhibition of soybean lipoxygenase using linoleic acid as substrate preincubated... 28734245
Unchecked IC50 = 28200.0 nM 4.55 Inhibition of soybean 15-lipoxygenase using linoleic acid as substrate incubated... 22917856
Unchecked IC50 = 34200.0 nM 4.47 Inhibition of soybean 15-LOX assessed as peroxide level by DMAB-MBTH method 23117172
Seed linoleate 13S-lipoxygenase-1 IC50 = 41700.0 nM 4.38 Competitive inhibition of Glycine max (soybean) 15-lipoxygenase activity using l... -
Radical scavenging activity IC50 = 69600.0 nM 4.16 Antioxidant activity assessed as inhibition of DPPH radical formation -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0506-7 Seed linoleate 13S-lipoxygenase-1 4
- 10.1007/s00044-013-0506-7 Radical scavenging activity 2
17210254 10.1016/j.bmc.2006.12.022 Unchecked 1
17210254 10.1016/j.bmc.2006.12.022 No relevant target 1
22917856 10.1016/j.bmc.2012.07.025 Unchecked 1
23047230 10.1016/j.ejmech.2012.09.006 Unchecked 1
23117172 10.1016/j.bmc.2012.09.050 Unchecked 1
28734245 10.1016/j.ejmech.2017.07.009 Lipoxygenase 1

Data from ChEMBL 36 via Core Engine