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Compound Detail

CHEMBL48573

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O=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48573
Phase Preclinical
Structure Type MOL
InChI Key CQKYZZBUZNFHBT-BQYQJAHWSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
2.30
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FNO4
MW 315.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.44

Activity Summary

IC50 4 meas. best 7.58
EC50 3 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.58 5.31 26.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.2 5.985 630.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.6 5.6 2500.0 1
MT4
CHEMBL388
 EC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 26.0 nM 7.58 Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-en... 24124919
Human immunodeficiency virus 1 EC50 = 630.0 nM 6.2 Antiviral activity against HIV1 3B infected in human HeLa cells expressing CD4 a... 24124919
Human immunodeficiency virus 1 EC50 = 1700.0 nM 5.77 Antiviral activity against HIV1 3B/LAI infected in human MT-4 cells assessed as ... 24124919
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2500.0 nM 5.6 Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using p... 24124919
MT4 EC50 = 11000.0 nM 4.96 Effective concentration required to reduce the exponential growth of MT-4/KB cel... 15026063
Human immunodeficiency virus type 1 integrase IC50 = 61000.0 nM 4.21 Inhibitory activity against HIV-1 integrase. 15026063
Human immunodeficiency virus type 1 integrase IC50 = 72000.0 nM 4.14 Inhibitory activity against HIV-1 integrase. 15026063

Literature References

PubMed DOI Target Context # Activities
15026063 10.1016/j.bmcl.2004.01.037 Human immunodeficiency virus type 1 integrase 2
24124919 10.1021/jm401040b Unchecked 2
24124919 10.1021/jm401040b Human immunodeficiency virus 1 2
15026063 10.1016/j.bmcl.2004.01.037 ADMET 1
15026063 10.1016/j.bmcl.2004.01.037 MT4 1
15026063 10.1016/j.bmcl.2004.01.037 Unchecked 1
24124919 10.1021/jm401040b HeLa 1
24124919 10.1021/jm401040b Human immunodeficiency virus type 1 integrase 1
24124919 10.1021/jm401040b Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine