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Compound Detail

CHEMBL238702

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CCC(c1nc(N(C)C)[nH]c(=O)c1C)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238702
Phase Preclinical
Structure Type MOL
InChI Key AJRJTFQSUQGEMH-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
2.96
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.94
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 C16H19F2N3O
MW 307.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.83

Activity Summary

EC50 5 meas. best 8.15
Ki 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.15 6.316 7.0 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.0 5.35 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus 1 EC50 = 480.0 nM 6.32 Antiviral activity against HIV1 with reverse transcriptase Y188L mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1000.0 nM 6.0 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus 1 EC50 = 1180.0 nM 5.93 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus 1 EC50 = 1830.0 nM 5.74 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 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 = 20000.0 nM 4.7 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429

Literature References

PubMed DOI Target Context # Activities
17910429 10.1021/jm070811e Unchecked 6
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