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Compound Detail

CHEMBL3121308

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COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(F)(F)F)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121308
Phase Preclinical
Structure Type MOL
InChI Key MSRFVAYVUUHQCN-UHFFFAOYSA-N
4
Targets
27
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names

Molecular Properties

603.5
MW (Da)
5.14
ALogP
8
HBA
2
HBD
129.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H18F5N5O4S
MW 603.53
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.55

Activity Summary

IC50 27 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 8.6 7.8111 2.5 9
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 8.3 7.6667 5.0 3
Unchecked
CHEMBL612545
 IC50 6.0 5.4 1000.0 12
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.6 5.5333 2511.9 3

Pharmacokinetic Data

Parameter Value Units Species
CL 2.5 mL.min-1.kg-1 Rattus norvegicus
CL 4.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 7338.49 nM Rattus norvegicus
Cmax 2578.17 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
F 98.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Tmax 4.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 2.512 nM 8.6 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Hepatitis C virus IC50 = 3.162 nM 8.5 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 5.012 nM 8.3 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... 23944386
Hepatitis C virus IC50 = 12.59 nM 7.9 Antiviral activity against Hepatitis C virus genotype 2a expressed in human Huh-... 23944386
Hepatitis C virus IC50 = 12.59 nM 7.9 Antiviral activity against Hepatitis C virus genotype 2a expressed in human Huh-... 23944386
Hepatitis C virus IC50 = 12.59 nM 7.9 Antiviral activity against Hepatitis C virus genotype 1a expressed in ET cells a... 23944386
Hepatitis C virus IC50 = 15.85 nM 7.8 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 15.85 nM 7.8 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... 23944386
Hepatitis C virus IC50 = 19.95 nM 7.7 Antiviral activity against Hepatitis C virus genotype 1a expressed in ET cells a... 23944386
Hepatitis C virus IC50 = 79.43 nM 7.1 Antiviral activity against Hepatitis C virus genotype 2a expressed in human Huh-... 23944386
Hepatitis C virus IC50 = 125.89 nM 6.9 Antiviral activity against Hepatitis C virus genotype 1a expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 125.89 nM 6.9 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... 23944386
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... 23944386
Unchecked IC50 = 1584.89 nM 5.8 Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... 23944386
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2511.89 nM 5.6 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386
Unchecked IC50 = 2511.89 nM 5.6 Inhibition of PI3Kdelta (1 to 1044)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 2511.89 nM 5.6 Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 2511.89 nM 5.6 Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3162.28 nM 5.5 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3162.28 nM 5.5 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386

Literature References

PubMed DOI Target Context # Activities
23944386 10.1021/jm400781h Rattus norvegicus 18
23944386 10.1021/jm400781h Unchecked 17
23944386 10.1021/jm400781h Hepatitis C virus 9
23944386 10.1021/jm400781h Mus musculus 6
23944386 10.1021/jm400781h No relevant target 4
23944386 10.1021/jm400781h Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 3
23944386 10.1021/jm400781h Phosphatidylinositol 4-kinase alpha 3
- 10.6019/CHEMBL5096127 Schistosoma mansoni 2

Data from ChEMBL 36 via Core Engine