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Compound Detail

CHEMBL2407284

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O=C(NCc1ccc(O)cc1O)C1C(=O)N(O)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2407284
Phase Preclinical
Structure Type MOL
InChI Key ADWZYGZESODUJY-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
0.87
ALogP
6
HBA
4
HBD
127.2
PSA (Ų)
0.37
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 C17H14N2O6
MW 342.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.04

Activity Summary

IC50 4 meas. best 7.46
EC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.46 6.4433 35.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.28 6.28 520.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.1 5.1 7940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 35.0 nM 7.46 Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-... 24900718
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 520.0 nM 6.28 Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 m... 24900718
Human immunodeficiency virus type 1 integrase IC50 = 572.0 nM 6.24 Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligo... 24900718
Human immunodeficiency virus type 1 integrase IC50 = 2350.0 nM 5.63 Inhibition of 3'-processing activity of HIV1 integrase using 32P-5'-TGTGGAAAATCT... 24900718
Human immunodeficiency virus 1 EC50 = 7940.0 nM 5.1 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 24900718

Literature References

PubMed DOI Target Context # Activities
24900718 10.1021/ml400009t Human immunodeficiency virus type 1 integrase 5
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

Data from ChEMBL 36 via Core Engine