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Compound Detail

CHEMBL4641780

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CC1(C)OCCn2c1nc(-c1ncc(Cc3ccc(F)cc3)[nH]1)c(O)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641780
Phase Preclinical
Structure Type MOL
InChI Key PACNXIRRWGNUJJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.33
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN4O3
MW 370.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.40

Activity Summary

EC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 7.725 2.0 4
Human immunodeficiency virus
CHEMBL613758
 EC50 8.7 7.725 2.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1685.23 ng.hr.mL-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 NL4-3 harboring N155H mutant by cellular assay 31761656
Human immunodeficiency virus EC50 = 2.0 nM 8.7 Antiviral activity against HIV-1 harboring integrase N155H mutant 34425310
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against HIV1 NL4-3 by cellular assay 31761656
Human immunodeficiency virus EC50 = 6.0 nM 8.22 Antiviral activity against wild type HIV-1 integrase 34425310
Human immunodeficiency virus 1 EC50 = 33.0 nM 7.48 Antiviral activity against HIV1 NL4-3 harboring Q148R mutant by cellular assay 31761656
Human immunodeficiency virus EC50 = 33.0 nM 7.48 Antiviral activity against HIV-1 harboring integrase Q148R mutant 34425310
Human immunodeficiency virus 1 EC50 = 320.0 nM 6.5 Antiviral activity against HIV1 NL4-3 harboring G1405/Q148H mutant by cellular a... 31761656
Human immunodeficiency virus EC50 = 320.0 nM 6.5 Antiviral activity against HIV-1 harboring integrase G140S/Q148H double mutant 34425310

Literature References

PubMed DOI Target Context # Activities
31761656 10.1016/j.bmcl.2019.126784 Human immunodeficiency virus 1 7
34425310 10.1016/j.ejmech.2021.113787 Human immunodeficiency virus 4
31761656 10.1016/j.bmcl.2019.126784 ADMET 3

Data from ChEMBL 36 via Core Engine