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Compound Detail

CHEMBL241666

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O=c1cc(Cc2c(F)cccc2F)nc(N2CCCCC2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241666
Phase Preclinical
Structure Type MOL
InChI Key SOASNPRPIZLAMB-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
2.63
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.95
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 C16H17F2N3O
MW 305.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.48

Activity Summary

EC50 4 meas. best 7.89
Ki 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.89 6.2 13.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.7 5.65 200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus 1 EC50 = 710.0 nM 6.15 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 2200.0 nM 5.66 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2500.0 nM 5.6 Inhibition of wild type HIV1 3B reverse transcriptase 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 1 EC50 = 8000.0 nM 5.1 Antiviral activity against HIV1 with reverse transcriptase Y188L mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 10000.0 nM 5.0 Inhibition of HIV1 reverse transcriptase L100I mutant 17910429

Literature References

PubMed DOI Target Context # Activities
17910429 10.1021/jm070811e Unchecked 7
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