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Compound Detail

CHEMBL18927

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O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18927
Phase Preclinical
Structure Type MOL
InChI Key FCBLTJFBERTVBY-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.49
ALogP
4
HBA
1
HBD
80.7
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 C17H14O5
MW 298.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.34

Activity Summary

IC50 7 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.46 5.2475 350.0 4
MT4
CHEMBL388
 IC50 6.22 6.22 600.0 1
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 5.1 5.1 8000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 350.0 nM 6.46 Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer ... 12643946
Human immunodeficiency virus type 1 integrase IC50 = 350.0 nM 6.46 Inhibition of Integrase (3'-processing) as measured in an in vitro assay 14980666
MT4 IC50 = 600.0 nM 6.22 Antiviral potency was measured in HIV-1IIIb infected MT-4 human T-lymphoid cells 12643946
RNA-directed RNA polymerase IC50 = 8000.0 nM 5.1 Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonst... 14695815
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 20000.0 nM 4.7 Inhibition of PTP1B 21420867
Human immunodeficiency virus type 1 integrase IC50 = 85000.0 nM 4.07 Inhibitory concentration against Recombinant HIV-1 integrase (3'processing) 12643946
Human immunodeficiency virus type 1 integrase IC50 = 100000.0 nM 4.0 Inhibitory concentration against Recombinant HIV-1 integrase (3'processing) 12643946

Literature References

PubMed DOI Target Context # Activities
12643946 10.1016/s0960-894x(03)00059-3 Human immunodeficiency virus type 1 integrase 3
12643946 10.1016/s0960-894x(03)00059-3 MT4 2
14695815 10.1021/jm0342109 RNA-directed RNA polymerase 1
14980666 10.1016/j.bmcl.2003.12.064 Human immunodeficiency virus type 1 integrase 1
21420867 10.1016/j.bmc.2011.02.047 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine