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Compound Detail

CHEMBL391164

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CN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391164
Phase Preclinical
Structure Type MOL
InChI Key ARRLMRHYVRHARM-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
1.70
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13F2N3O
MW 265.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.02

Activity Summary

Ki 7 meas. best 7.1
EC50 3 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.64 6.26 23.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.1 5.6233 80.0 6
Unchecked
CHEMBL612545
 Ki 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 23.0 nM 7.64 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 80.0 nM 7.1 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 500.0 nM 6.3 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 3000.0 nM 5.52 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429
Unchecked Ki = 3000.0 nM 5.52 Inhibition of HIV1 reverse transcriptase Y1811 mutant 17910429
Human immunodeficiency virus 1 EC50 = 3600.0 nM 5.44 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Inhibition of HIV1 reverse transcriptase V179D mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 10000.0 nM 5.0 Inhibition of HIV1 reverse transcriptase L100I mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30000.0 nM 4.52 Inhibition of HIV1 reverse transcriptase Y188L mutant 17910429

Literature References

PubMed DOI Target Context # Activities
17910429 10.1021/jm070811e Unchecked 10
17910429 10.1021/jm070811e Human immunodeficiency virus type 1 reverse transcriptase 6
17910429 10.1021/jm070811e Human immunodeficiency virus 1 5
17910429 10.1021/jm070811e MT4 1

Data from ChEMBL 36 via Core Engine