Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5605022

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1cc2c(cc1NC(=O)c1cc(F)cc3[nH]ncc13)CNC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5605022
Phase Preclinical
Structure Type MOL
InChI Key PVNIINDFNOMXKR-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
11
PK Parameters
14
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
2.43
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12FN5O
MW 321.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.98

Activity Summary

IC50 10 meas. best 7.8
EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.8 7.8 16.0 2
NS3
CHEMBL5705861
 IC50 6.62 6.62 242.0 1
Zika virus
CHEMBL4296612
 EC50 5.68 5.68 2088.0 1
NS3 protease
CHEMBL5705863
 IC50 5.27 5.27 5390.0 1
Genome polyprotein
CHEMBL5980
 IC50 4.79 4.5925 16328.0 4
NS3 protease
CHEMBL5705864
 IC50 4.43 4.43 36934.0 1
NS3 protease
CHEMBL5705862
 IC50 4.22 4.22 59669.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 290.82 mL.min-1.g-1 Mus musculus
CL 16.74 mL.min-1.g-1 Homo sapiens
CL 288.45 mL.min-1.g-1 Mus musculus
Fu 0.9 - Bos taurus
Fu 0.27 - Mus musculus
Fu 0.31 - Homo sapiens
T1/2 2.888 hr Homo sapiens
T1/2 0.09572 hr Mus musculus
T1/2 1.663 hr Homo sapiens
T1/2 0.0965 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 16.0 nM 7.8 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 16.0 nM 7.8 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 242.0 nM 6.62 Functional biochemical assay to identify treatments for viral infectious disease... -
Zika virus EC50 = 2088.0 nM 5.68 Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... -
NS3 protease IC50 = 5390.0 nM 5.27 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 16328.0 nM 4.79 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 25145.0 nM 4.6 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 32539.0 nM 4.49 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 32034.0 nM 4.49 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 36934.0 nM 4.43 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 59669.0 nM 4.22 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5665440 ADMET 16
- 10.6019/CHEMBL5674856 ADMET 15
- 10.6019/CHEMBL5674852 ADMET 8
- 10.6019/CHEMBL5604063 Genome polyprotein 4
- 10.6019/CHEMBL5604062 Nonstructural protein 3 3
- 10.6019/CHEMBL5674854 No relevant target 3
- 10.6019/CHEMBL5661943 Zika virus 2
- 10.6019/CHEMBL5661943 dengue virus type 2 2
- 10.6019/CHEMBL5661955 ADMET 2
- 10.6019/CHEMBL5674850 No relevant target 2
- 10.6019/CHEMBL5604064 NS3 protease 1
- 10.6019/CHEMBL5604065 NS3 protease 1
- 10.6019/CHEMBL5604066 NS3 protease 1
- 10.6019/CHEMBL5604061 NS3 1

Data from ChEMBL 36 via Core Engine