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Compound Detail

CHEMBL4647919

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Cc1cc(Nc2nn(C3CC3)c3cnc(S(=O)(=O)N4CCC(O)CC4)cc23)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647919
Phase Preclinical
Structure Type MOL
InChI Key NHVHGDRBXMPBEK-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
12
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.10
ALogP
7
HBA
2
HBD
100.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN5O3S
MW 445.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

EC50 4 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 9.6 8.7525 0.2 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 2597.0 ng.hr.mL-1 Mus musculus
AUC 1580.0 ng.hr.mL-1 Mus musculus
AUC 62.0 nmol.hr/g Mus musculus
AUC 142.0 nmol.hr/g Mus musculus
CL 10.3 mL.min-1.g-1 Mus musculus
CL 0.14 L/hr Mus musculus
Cmax 1190.0 nM Mus musculus
Cmax 32.0 nmol/g Mus musculus
F 12.0 % Mus musculus
T1/2 0.63 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 0.25 nM 9.6 Antiviral activity against HBV infected in human HepG2.A64 cells containing reve... 32421339
Hepatitis B virus EC50 = 0.33 nM 9.48 Antiviral activity against multidrug-resistant HBV infected in human HepG2.1403F... 32421339
Hepatitis B virus EC50 = 3.5 nM 8.46 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 32421339
Hepatitis B virus EC50 = 34.0 nM 7.47 Antiviral activity against HBV infected in human HepAD38 cells assessed as reduc... 32421339

Literature References

PubMed DOI Target Context # Activities
32421339 10.1021/acs.jmedchem.0c00292 Hepatitis B virus 19
32421339 10.1021/acs.jmedchem.0c00292 ADMET 13
32421339 10.1021/acs.jmedchem.0c00292 No relevant target 4
32421339 10.1021/acs.jmedchem.0c00292 Unchecked 2
32421339 10.1021/acs.jmedchem.0c00292 HepG2 1

Data from ChEMBL 36 via Core Engine