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Compound Detail

CHEMBL49201

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O=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49201
Phase Preclinical
Structure Type MOL
InChI Key PHOQCAGAUFCYHO-CMDGGOBGSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.16
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 C17H15NO4
MW 297.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.09

Activity Summary

IC50 6 meas. best 7.05
EC50 4 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.05 5.514 90.0 5
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.46 6.12 350.0 3
MT4
CHEMBL388
 EC50 5.82 5.82 1500.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 90.0 nM 7.05 Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-en... 24124919
Human immunodeficiency virus 1 EC50 = 350.0 nM 6.46 Antiviral activity against HIV1 3B infected in human HeLa cells expressing CD4 a... 24124919
Human immunodeficiency virus 1 EC50 = 830.0 nM 6.08 Antiviral activity against HIV1 3B/LAI infected in human MT-4 cells assessed as ... 24124919
MT4 EC50 = 1500.0 nM 5.82 Effective concentration required to reduce the exponential growth of MT-4/KB cel... 15026063
Human immunodeficiency virus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against human immunodeficiency virus 1 in cell culture 17367896
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibitory activity against HIV-1 integrase. 15026063
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibition of HIV1 integrase-mediated 3'-end processing activity 17367896
Human immunodeficiency virus type 1 integrase IC50 = 7900.0 nM 5.1 Inhibitory activity against HIV-1 integrase. 15026063
Human immunodeficiency virus type 1 integrase IC50 = 7900.0 nM 5.1 Inhibition of HIV1 integrase strand transfer activity 17367896
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 15000.0 nM 4.82 Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using p... 24124919

Literature References

PubMed DOI Target Context # Activities
15026063 10.1016/j.bmcl.2004.01.037 Human immunodeficiency virus type 1 integrase 2
17367896 10.1016/j.ejmech.2007.01.024 Human immunodeficiency virus type 1 integrase 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
17367896 10.1016/j.ejmech.2007.01.024 Human immunodeficiency virus 1 1
24124919 10.1021/jm401040b 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