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Compound Detail

CHEMBL50605

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

Basic Information

ChEMBL ID CHEMBL50605
Phase Preclinical
Structure Type MOL
InChI Key PJIBKQJSMPMZCH-UHFFFAOYSA-N
5
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
1.90
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12FNO4
MW 289.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.87

Activity Summary

IC50 12 meas. best 7.7
EC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.7 6.477 20.0 10
Unchecked
CHEMBL612545
 IC50 6.85 5.865 140.0 2
Human immunodeficiency virus
CHEMBL613758
 EC50 6.4 6.4 400.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.0 6.0 1000.0 2
MT4
CHEMBL388
 EC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 20.0 nM 7.7 Inhibition of HIV integrase 16546383
Human immunodeficiency virus type 1 integrase IC50 = 50.0 nM 7.3 Inhibition of recombinant HIV1 integrase strand transfer activity by high throug... 18646746
Unchecked IC50 = 140.0 nM 6.85 Inhibition of HIV NL4-3 recombinant histidine-tagged integrase strand transfer a... 20977258
Human immunodeficiency virus type 1 integrase IC50 = 170.0 nM 6.77 Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay. 11150161
Human immunodeficiency virus type 1 integrase IC50 = 170.0 nM 6.77 Inhibition of HIV1 integrase-mediated strand transfer 22328963
Human immunodeficiency virus type 1 integrase IC50 = 300.0 nM 6.52 Inhibitory activity against HIV-1 integrase. 15026063
Human immunodeficiency virus type 1 integrase IC50 = 300.0 nM 6.52 Inhibition of HIV1 recombinant integrase 16546383
Human immunodeficiency virus EC50 = 400.0 nM 6.4 Antiviral activity against HIV LAI infected in human MT2 cells assessed as prote... 20977258
Human immunodeficiency virus type 1 integrase IC50 = 400.0 nM 6.4 Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5... 26927866
Human immunodeficiency virus type 1 integrase IC50 = 540.0 nM 6.27 Inhibition of HIV1 integrase strand transfer activity by PAGE 19026554
Human immunodeficiency virus 1 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV1-infected in human H9/HTLV 3B cells after 4 days 18646746
Human immunodeficiency virus 1 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV1 infected in human MT4 cells 22328963
MT4 EC50 = 1500.0 nM 5.82 Effective concentration required to reduce the exponential growth of MT-4/KB cel... 15026063
Human immunodeficiency virus type 1 integrase IC50 = 2000.0 nM 5.7 Inhibitory activity against HIV-1 integrase. 15026063
Unchecked IC50 = 13020.0 nM 4.88 Inhibition of HIV NL4-3 recombinant histidine-tagged integrase 3'-end processing... 20977258
Human immunodeficiency virus type 1 integrase IC50 = 15000.0 nM 4.82 Inhibition of HIV1 integrase 3' processing activity by PAGE 19026554

Literature References

PubMed DOI Target Context # Activities
18316517 10.1128/aac.01361-07 PBMC 10
18316517 10.1128/aac.01361-07 Unchecked 3
19026554 10.1016/j.bmc.2008.10.088 Human immunodeficiency virus type 1 integrase 3
15026063 10.1016/j.bmcl.2004.01.037 Human immunodeficiency virus type 1 integrase 2
16546383 10.1016/j.bmcl.2006.03.010 Human immunodeficiency virus type 1 integrase 2
19026554 10.1016/j.bmc.2008.10.088 HCT-116 2
20977258 10.1021/jm1010594 Unchecked 2
20977258 10.1021/jm1010594 MT2 2
18646746 10.1021/jm8001422 Human immunodeficiency virus type 1 integrase 1
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 integrase 1
22328963 10.1021/ml2001246 Human immunodeficiency virus 1 1
22328963 10.1021/ml2001246 Human immunodeficiency virus type 1 integrase 1
20977258 10.1021/jm1010594 Human immunodeficiency virus 1
18646746 10.1021/jm8001422 Human immunodeficiency virus 1 1
11150161 10.1021/jm000176b Human immunodeficiency virus type 1 integrase 1
17367896 10.1016/j.ejmech.2007.01.024 Human immunodeficiency virus 1 1
15026063 10.1016/j.bmcl.2004.01.037 Unchecked 1
15026063 10.1016/j.bmcl.2004.01.037 MT4 1
15026063 10.1016/j.bmcl.2004.01.037 ADMET 1
11150161 10.1021/jm000176b Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine