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Compound Detail

CHEMBL5604216

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N#Cc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5604216
Phase Preclinical
Structure Type MOL
InChI Key VOEONCSYALQPJI-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
4.10
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16FN5O
MW 397.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

IC50 11 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.89 7.6167 13.0 3
NS3 protease
CHEMBL5705863
 IC50 5.64 5.64 2307.0 1
NS3 protease
CHEMBL5705862
 IC50 5.62 5.62 2412.0 1
NS3 protease
CHEMBL5705864
 IC50 5.54 5.54 2861.0 1
NS3
CHEMBL5705861
 IC50 5.42 5.42 3758.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.32 5.005 4827.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 21.95 mL.min-1.g-1 Mus musculus
T1/2 2.888 hr Homo sapiens
T1/2 1.268 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 13.0 nM 7.89 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 33.0 nM 7.48 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 33.0 nM 7.48 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2307.0 nM 5.64 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2412.0 nM 5.62 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2861.0 nM 5.54 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 3758.0 nM 5.42 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 4827.0 nM 5.32 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 6201.0 nM 5.21 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 10909.0 nM 4.96 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 29720.0 nM 4.53 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5665440 ADMET 8
- 10.6019/CHEMBL5604063 Genome polyprotein 4
- 10.6019/CHEMBL5674852 ADMET 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
- 10.6019/CHEMBL5604061 NS3 1
- 10.6019/CHEMBL5674850 No relevant target 1
- 10.6019/CHEMBL5674854 No relevant target 1

Data from ChEMBL 36 via Core Engine