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Compound Detail

CHEMBL2407287

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O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2407287
Phase Preclinical
Structure Type MOL
InChI Key NFDPBCCIANHJEH-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
1.60
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.51
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 C17H13FN2O4
MW 328.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 7.25
EC50 1 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.25 7.1567 56.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.44 6.44 360.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.63 5.63 2340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 56.0 nM 7.25 Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-... 24900718
Human immunodeficiency virus type 1 integrase IC50 = 60.0 nM 7.22 Inhibition of 3'-processing activity of HIV1 integrase using 32P-5'-TGTGGAAAATCT... 24900718
Human immunodeficiency virus type 1 integrase IC50 = 99.0 nM 7.0 Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligo... 24900718
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 360.0 nM 6.44 Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 m... 24900718
Human immunodeficiency virus 1 EC50 = 2340.0 nM 5.63 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 24900718

Literature References

PubMed DOI Target Context # Activities
27105029 10.1016/j.ejmech.2016.03.083 HepG2 20
24900718 10.1021/ml400009t Human immunodeficiency virus type 1 integrase 5
27105029 10.1016/j.ejmech.2016.03.083 Human immunodeficiency virus 1 4
27105029 10.1016/j.ejmech.2016.03.083 Voltage-gated inwardly rectifying potassium channel KCNH2 4
27105029 10.1016/j.ejmech.2016.03.083 Unchecked 3
24900718 10.1021/ml400009t No relevant target 2
24900718 10.1021/ml400009t ADMET 1
24900718 10.1021/ml400009t MT4 1
24900718 10.1021/ml400009t Human immunodeficiency virus 1 1
24900718 10.1021/ml400009t Human immunodeficiency virus type 1 reverse transcriptase 1
27105029 10.1016/j.ejmech.2016.03.083 Cytochrome P450 1A2 1
27105029 10.1016/j.ejmech.2016.03.083 Cytochrome P450 2C9 1
27105029 10.1016/j.ejmech.2016.03.083 Cytochrome P450 2C19 1
27105029 10.1016/j.ejmech.2016.03.083 Cytochrome P450 3A4 1
27105029 10.1016/j.ejmech.2016.03.083 Cytochrome P450 2D6 1
24900718 10.1021/ml400009t Caco-2 1
24900718 10.1021/ml400009t Plasma 1

Data from ChEMBL 36 via Core Engine