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Compound Detail

CHEMBL3883608

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Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3883608
Phase Preclinical
Structure Type MOL
InChI Key XYDVHKCVOMGRSY-UHFFFAOYSA-N
2
Targets
10
Activities
4
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
3.98
ALogP
3
HBA
1
HBD
38.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2S
MW 266.37
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.01

Activity Summary

IC50 5 meas. best 6.4
Kd 3 meas. best 6.89
EC50 1 meas. best 6.62
Ki 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene A-4 hydrolase
CHEMBL4618
 Kd 6.89 6.6867 130.0 3
Leukotriene A-4 hydrolase
CHEMBL4618
 EC50 6.62 6.62 240.0 1
Leukotriene A-4 hydrolase
CHEMBL4618
 Ki 6.44 6.44 360.0 1
Leukotriene A-4 hydrolase
CHEMBL4618
 IC50 6.4 5.4767 400.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.51 4.29 30540.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene A-4 hydrolase Kd = 130.0 nM 6.89 Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader seque... 27651294
Leukotriene A-4 hydrolase Kd = 220.0 nM 6.66 Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader seque... 27651294
Leukotriene A-4 hydrolase EC50 = 240.0 nM 6.62 Activation of human recombinant LTA4H aminopeptidase activity assessed as alanin... 38704942
Leukotriene A-4 hydrolase Kd = 310.0 nM 6.51 Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader seque... 27651294
Leukotriene A-4 hydrolase Ki = 360.0 nM 6.44 Competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader... 27651294
Leukotriene A-4 hydrolase IC50 = 400.0 nM 6.4 Inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-ta... 27651294
Leukotriene A-4 hydrolase IC50 = 7610.0 nM 5.12 Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activ... 28065501
Leukotriene A-4 hydrolase IC50 = 12400.0 nM 4.91 Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase ac... 28065501
NON-PROTEIN TARGET IC50 = 30540.0 nM 4.51 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 28065501
NON-PROTEIN TARGET IC50 = 84280.0 nM 4.07 Cytotoxicity against human TIG1 cells assessed as reduction in cell viability af... 28065501

Literature References

PubMed DOI Target Context # Activities
31751136 10.1021/acs.jmedchem.9b00663 Leukotriene A-4 hydrolase 19
27651294 10.1016/j.bmc.2016.08.047 Leukotriene A-4 hydrolase 7
28065501 10.1016/j.bmc.2016.12.048 NON-PROTEIN TARGET 3
28065501 10.1016/j.bmc.2016.12.048 Leukotriene A-4 hydrolase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28065501 10.1016/j.bmc.2016.12.048 HCT-116 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38704942 10.1016/j.ejmech.2024.116459 Leukotriene A-4 hydrolase 1

Data from ChEMBL 36 via Core Engine