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Compound Detail

CHEMBL45578

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

Basic Information

ChEMBL ID CHEMBL45578
Phase Preclinical
Structure Type MOL
InChI Key JYAXIESQUNGIMN-MDZDMXLPSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.78
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18FNO4
MW 343.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.68

Activity Summary

IC50 12 meas. best 5.1
EC50 4 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.77 5.17 1700.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.1 4.9843 8000.0 7
MT4
CHEMBL388
 EC50 4.92 4.92 12000.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.06 4.028 87000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 8000.0 nM 5.1 Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using p... 24124919
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9200.0 nM 5.04 Inhibition of HIV1 reverse transcriptase Lys103Asn mutant-associated DNA polymer... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9600.0 nM 5.02 Inhibition of HIV1 reverse transcriptase Tyr181Cys mutant-associated DNA polymer... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10100.0 nM 5.0 Inhibition of HIV1 reverse transcriptase-associated DNA polymerase-independent R... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 11200.0 nM 4.95 Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTT... 31442684
MT4 EC50 = 12000.0 nM 4.92 Effective concentration required to reduce the exponential growth of MT-4/KB cel... 15026063
Human immunodeficiency virus 1 EC50 = 13000.0 nM 4.89 Antiviral activity against wild type HIV1 assessed as inhibition of viral replic... 22361685
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 13000.0 nM 4.89 Inhibition of HIV1 reverse transcriptase RNase H activity 22607675
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 13000.0 nM 4.89 Inhibition of HIV-1 RNase H polymerase activity 36152387
Human immunodeficiency virus 1 EC50 = 14000.0 nM 4.85 Antiviral activity against wild type HIV-1 infected in human MT4 cells assessed ... 36152387
Human immunodeficiency virus type 1 integrase IC50 = 87000.0 nM 4.06 Inhibitory activity against HIV-1 integrase. 15026063
Human immunodeficiency virus type 1 integrase IC50 = 92000.0 nM 4.04 Inhibition of HIV-1 integrase 3' processing activity 36152387
Human immunodeficiency virus type 1 integrase IC50 = 95000.0 nM 4.02 Inhibitory activity against HIV-1 integrase. 15026063
Human immunodeficiency virus type 1 integrase IC50 = 98000.0 nM 4.01 Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-en... 24124919
Human immunodeficiency virus type 1 integrase IC50 = 98000.0 nM 4.01 Inhibition of HIV-1 integrase strand transfer activity 36152387

Literature References

PubMed DOI Target Context # Activities
25728026 10.1016/j.ejmech.2015.02.032 Human immunodeficiency virus type 1 reverse transcriptase 6
15026063 10.1016/j.bmcl.2004.01.037 Human immunodeficiency virus type 1 integrase 2
24124919 10.1021/jm401040b Human immunodeficiency virus 1 2
36152387 10.1016/j.ejmech.2022.114760 Human immunodeficiency virus type 1 integrase 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
22361685 10.1016/j.ejmech.2012.01.056 Human immunodeficiency virus 1 1
22607675 10.1016/j.bmcl.2012.04.096 Human immunodeficiency virus type 1 reverse transcriptase 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
31442684 10.1016/j.ejmech.2019.111617 Human immunodeficiency virus type 1 reverse transcriptase 1
36152387 10.1016/j.ejmech.2022.114760 Human immunodeficiency virus type 1 reverse transcriptase 1
36152387 10.1016/j.ejmech.2022.114760 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine