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Compound Detail

CHEMBL368172

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Cc1c(C(C)c2c(F)cccc2F)nc(NC2CCCC2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368172
Phase Preclinical
Structure Type MOL
InChI Key SNZLKNMCCWNHEG-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.86
ALogP
3
HBA
2
HBD
57.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F2N3O
MW 333.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.88

Activity Summary

EC50 9 meas. best 7.7
IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 7.7 7.34 20.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.6 6.6867 25.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.46 7.46 35.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 20.0 nM 7.7 Effective dose required to achieve protection of MT-4 cells from HIV-1 induced c... 14761194
Human immunodeficiency virus 1 EC50 = 25.0 nM 7.6 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
MT4 EC50 = 30.0 nM 7.52 Effective dose required to achieve protection of MT-4 cells from wild type IIIB ... 14761194
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 35.0 nM 7.46 Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase act... 14761194
Human immunodeficiency virus 1 IC50 = 35.0 nM 7.46 Antiviral activity against HIV1 19112024
Human immunodeficiency virus 1 EC50 = 85.0 nM 7.07 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
MT4 EC50 = 160.0 nM 6.8 Effective dose required to achieve protection of MT-4 cells from Y181C HIV-1 ind... 14761194
Human immunodeficiency virus 1 EC50 = 220.0 nM 6.66 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 410.0 nM 6.39 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 420.0 nM 6.38 Antiviral activity against HIV-1 harboring reverse transcriptase K103N/Y181C dou... 30525601
Human immunodeficiency virus 1 EC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 harboring reverse transcriptase Y188L mutant in... 30525601

Literature References

PubMed DOI Target Context # Activities
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus 1 11
14761194 10.1021/jm0309856 MT4 4
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus type 1 reverse transcriptase 4
30525601 10.1021/acs.jmedchem.8b01238 Unchecked 3
14761194 10.1021/jm0309856 Unchecked 2
14761194 10.1021/jm0309856 Human immunodeficiency virus type 1 reverse transcriptase 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
30525601 10.1021/acs.jmedchem.8b01238 MT4 1
30525601 10.1021/acs.jmedchem.8b01238 ADMET 1

Data from ChEMBL 36 via Core Engine