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Compound Detail

CHEMBL239338

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Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239338
Phase Preclinical
Structure Type MOL
InChI Key VQJKUVSKZOTZTB-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.35
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 C17H21F2N3O
MW 321.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

Ki 6 meas. best 7.52
EC50 4 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.3 8.9175 0.5 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.52 6.588 30.0 5
Unchecked
CHEMBL612545
 Ki 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 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 = 6.0 nM 8.22 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
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 = 80.0 nM 7.1 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429
Unchecked Ki = 850.0 nM 6.07 Inhibition of HIV1 reverse transcriptase Y1811 mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1190.0 nM 5.92 Inhibition of HIV1 reverse transcriptase Y188L mutant 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 11
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