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Compound Detail

CHEMBL239281

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CCCNc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239281
Phase Preclinical
Structure Type MOL
InChI Key LNUDMAONMFIZPS-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
3.33
ALogP
3
HBA
2
HBD
57.8
PSA (Ų)
0.89
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 C16H19F2N3O
MW 307.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

EC50 8 meas. best 8.52
Ki 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.52 7.18 3.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.4 6.63 40.0 5
Unchecked
CHEMBL612545
 Ki 5.3 5.3 5020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
Human immunodeficiency virus type 1 reverse transcriptase Ki = 40.0 nM 7.4 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 40.0 nM 7.4 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
Human immunodeficiency virus type 1 reverse transcriptase Ki = 310.0 nM 6.51 Inhibition of HIV1 reverse transcriptase L100I mutant 17910429
Human immunodeficiency virus 1 EC50 = 370.0 nM 6.43 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 470.0 nM 6.33 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 3110.0 nM 5.51 Inhibition of HIV1 reverse transcriptase Y188L mutant 17910429
Human immunodeficiency virus 1 EC50 = 3700.0 nM 5.43 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601
Unchecked Ki = 5020.0 nM 5.3 Inhibition of HIV1 reverse transcriptase Y1811 mutant 17910429

Literature References

PubMed DOI Target Context # Activities
17910429 10.1021/jm070811e Unchecked 10
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus 1 9
17910429 10.1021/jm070811e 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
30525601 10.1021/acs.jmedchem.8b01238 MT4 1
30525601 10.1021/acs.jmedchem.8b01238 ADMET 1

Data from ChEMBL 36 via Core Engine