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Compound Detail

CHEMBL5605372

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NCc1csc2cc(C(=O)Nc3ccc4c(c3)CNC4)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5605372
Phase Preclinical
Structure Type MOL
InChI Key XKTRXIGOTJCBRG-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.22
ALogP
4
HBA
3
HBD
67.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3OS
MW 323.42
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.41

Activity Summary

IC50 9 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 6.9 6.7433 125.0 3
Genome polyprotein
CHEMBL5980
 IC50 5.61 4.7567 2457.0 3
NS3 protease
CHEMBL5705863
 IC50 5.04 5.04 9070.0 1
NS3 protease
CHEMBL5705862
 IC50 5.0 5.0 9985.0 1
NS3 protease
CHEMBL5705864
 IC50 4.93 4.93 11790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 125.0 nM 6.9 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 216.0 nM 6.67 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 219.0 nM 6.66 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2457.0 nM 5.61 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 9070.0 nM 5.04 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 9985.0 nM 5.0 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 11790.0 nM 4.93 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 26341.0 nM 4.58 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 83104.0 nM 4.08 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5604063 Genome polyprotein 4
- 10.6019/CHEMBL5604062 Nonstructural protein 3 3
- 10.6019/CHEMBL5661943 Zika virus 2
- 10.6019/CHEMBL5661943 dengue virus type 2 2
- 10.6019/CHEMBL5661955 ADMET 2
- 10.6019/CHEMBL5604064 NS3 protease 1
- 10.6019/CHEMBL5604065 NS3 protease 1
- 10.6019/CHEMBL5604066 NS3 protease 1

Data from ChEMBL 36 via Core Engine