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Compound Detail

CHEMBL5598684

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O=C(Nc1ccc2c(c1)CNC2)c1cc(Br)cc2[nH]c(-c3ccccc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598684
Phase Preclinical
Structure Type MOL
InChI Key WQJFXPIJODALRR-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

433.3
MW (Da)
4.85
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17BrN4O
MW 433.31
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.08

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 6.7 6.195 200.0 2
NS3 protease
CHEMBL5705862
 IC50 5.91 5.91 1242.0 1
NS3 protease
CHEMBL5705863
 IC50 5.83 5.83 1475.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.63 5.4075 2338.0 4
NS3 protease
CHEMBL5705864
 IC50 5.53 5.53 2956.0 1
NS3
CHEMBL5705861
 IC50 4.94 4.94 11378.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.79 mL.min-1.g-1 Homo sapiens
CL 43.8 mL.min-1.g-1 Mus musculus
T1/2 2.176 hr Homo sapiens
T1/2 0.6356 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 200.0 nM 6.7 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 1242.0 nM 5.91 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 1475.0 nM 5.83 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 2028.0 nM 5.69 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2338.0 nM 5.63 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2725.0 nM 5.57 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2956.0 nM 5.53 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 5954.0 nM 5.22 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 6132.0 nM 5.21 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 11378.0 nM 4.94 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/CHEMBL5661943 Zika virus 4
- 10.6019/CHEMBL5661943 dengue virus type 2 4
- 10.6019/CHEMBL5661955 ADMET 4
- 10.6019/CHEMBL5674852 ADMET 4
- 10.6019/CHEMBL5598561 Nonstructural protein 3 3
- 10.6019/CHEMBL5604062 Nonstructural protein 3 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