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Compound Detail

CHEMBL239717

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Cc1c(Cc2c(F)cccc2F)nc(N(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239717
Phase Preclinical
Structure Type MOL
InChI Key KFLZPAOGRMSGPK-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
2.01
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.93
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 C14H15F2N3O
MW 279.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.90

Activity Summary

Ki 6 meas. best 7.0
EC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.3 6.49 5.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.0 5.6617 100.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 700.0 nM 6.16 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1600.0 nM 5.8 Inhibition of HIV1 reverse transcriptase V179D mutant 17910429
Human immunodeficiency virus 1 EC50 = 1820.0 nM 5.74 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 2400.0 nM 5.62 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 9000.0 nM 5.05 Inhibition of HIV1 reverse transcriptase K103N 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 = 11000.0 nM 4.96 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