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Compound Detail

CHEMBL396816

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CCCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396816
Phase Preclinical
Structure Type MOL
InChI Key OBLNEWAKNNXMEQ-UHFFFAOYSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.35
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21F2N3O
MW 321.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.99

Activity Summary

EC50 13 meas. best 9.22
Ki 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.22 8.2131 0.6 13
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.7 6.916 20.0 5
Unchecked
CHEMBL612545
 Ki 5.9 5.9 1260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against wild type HIV1 NL4-3 infected in human MT4 cells asse... 22428851
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 16.5 nM 7.78 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 22428851
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 22428851
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Antiviral activity against HIV1 harboring reverse transcriptase Y188L mutant inf... 22428851
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Antiviral activity against HIV-1 harboring reverse transcriptase Y188L mutant in... 30525601
Human immunodeficiency virus type 1 reverse transcriptase Ki = 170.0 nM 6.77 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 180.0 nM 6.75 Inhibition of HIV1 reverse transcriptase L100I mutant 17910429
Unchecked Ki = 1260.0 nM 5.9 Inhibition of HIV1 reverse transcriptase Y1811 mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1430.0 nM 5.84 Inhibition of HIV1 reverse transcriptase Y188L mutant 17910429

Literature References

PubMed DOI Target Context # Activities
17910429 10.1021/jm070811e Unchecked 11
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus 1 10
22428851 10.1021/jm201308v Human immunodeficiency virus 1 7
17910429 10.1021/jm070811e Human immunodeficiency virus type 1 reverse transcriptase 6
22428851 10.1021/jm201308v Unchecked 6
22428851 10.1021/jm201308v Human immunodeficiency virus type 1 reverse transcriptase 6
17910429 10.1021/jm070811e Human immunodeficiency virus 1 5
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus type 1 reverse transcriptase 4
30525601 10.1021/acs.jmedchem.8b01238 Unchecked 3
17910429 10.1021/jm070811e MT4 1
22428851 10.1021/jm201308v MT4 1
30525601 10.1021/acs.jmedchem.8b01238 MT4 1
30525601 10.1021/acs.jmedchem.8b01238 ADMET 1

Data from ChEMBL 36 via Core Engine