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Compound Detail

CHEMBL39092

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O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39092
Phase Preclinical
Structure Type MOL
InChI Key XQDVWYSATRRSMJ-ORCRQEGFSA-N
7
Targets
21
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
3.22
ALogP
5
HBA
4
HBD
110.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO5
MW 323.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.24

Activity Summary

IC50 21 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.05 5.9533 900.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.0 5.85 1000.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.0 5.7286 1000.0 7
CCRF-CEM
CHEMBL382
 IC50 5.89 5.295 1300.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.77 5.77 1700.0 1
Gag-Pol polyprotein
CHEMBL2750
 IC50 5.64 5.64 2300.0 1
Molecular identity unknown
CHEMBL612546
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 900.0 nM 6.05 Effect upon disintegration catalyzed by the deletion mutant 9667973
Human immunodeficiency virus type 1 integrase IC50 = 1000.0 nM 6.0 Inhibitory activity against Integrase in strand transfer (integration) 10780910
Human immunodeficiency virus type 1 integrase IC50 = 1000.0 nM 6.0 In vitro anti-HIV integrase activity against integration (strand transfer) of ta... 9667973
Human immunodeficiency virus 1 IC50 = 1000.0 nM 6.0 Inhibition of particle production in de novo infection assay of HIV infected CEM... 15109635
Human immunodeficiency virus 1 IC50 = 1000.0 nM 6.0 Antiviral activity against human immunodeficiency virus type 1 by using MAGI ass... 16002283
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1000.0 nM 6.0 In vitro inhibitory concentration against HIV-1 recombinant integrase activity i... 16002283
Human immunodeficiency virus 1 IC50 = 1300.0 nM 5.89 Antiviral activities against HIV-1 replication in CEM cells and its ability to l... 10780910
Human immunodeficiency virus 1 IC50 = 1300.0 nM 5.89 Reduction of viral load in the cell supernatant. 12361391
CCRF-CEM IC50 = 1300.0 nM 5.89 Antiviral activity was measured as IC50 by calculating amount of virus present i... 9667973
Human immunodeficiency virus 1 IC50 = 1300.0 nM 5.89 Antiviral activity against HIV1 19112024
Serine/threonine-protein kinase pim-1 IC50 = 1700.0 nM 5.77 Inhibition of PIM1 20363627
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2000.0 nM 5.7 In vitro inhibitory concentration against HIV-1 recombinant integrase activity i... 16002283
Gag-Pol polyprotein IC50 = 2300.0 nM 5.64 Inhibition of rous sarcoma virus (RSV) Integrase. 10821707
Human immunodeficiency virus type 1 integrase IC50 = 2400.0 nM 5.62 Inhibitory activity against Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 2400.0 nM 5.62 Inhibition of human immunodeficiency virus-1 (HIV-1) integrase. 10821707
Human immunodeficiency virus type 1 integrase IC50 = 2400.0 nM 5.62 HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of targe... 9667973
Human immunodeficiency virus type 1 integrase IC50 = 2400.0 nM 5.62 In vitro inhibition of recombinant integrase activity in a standard 3'-processin... 15109635
Human immunodeficiency virus type 1 integrase IC50 = 2398.83 nM 5.62 Inhibition of HIV1 integrase 3' processing activity 17452064
Molecular identity unknown IC50 = 2400.0 nM 5.62 Inhibition of HIV-1 integrase 33609889
CCRF-CEM IC50 = 20000.0 nM 4.7 Antiviral activity was measured as IC50 by calculating amount of virus present i... 9667973

Literature References

PubMed DOI Target Context # Activities
9667973 10.1021/jm980043e CCRF-CEM 8
12361391 10.1021/jm020845g Human immunodeficiency virus 1 3
10780910 10.1021/jm990467o Human immunodeficiency virus 1 2
10780910 10.1021/jm990467o Human immunodeficiency virus type 1 integrase 2
9667973 10.1021/jm980043e Human immunodeficiency virus type 1 integrase 2
20363627 10.1016/j.bmcl.2010.03.061 Serine/threonine-protein kinase pim-1 2
16002283 10.1016/j.bmcl.2005.06.036 Human immunodeficiency virus type 1 reverse transcriptase 2
33609889 10.1016/j.ejmech.2021.113220 Molecular identity unknown 1
- 10.1007/s00044-011-9593-5 Human immunodeficiency virus type 1 integrase 1
17452064 10.1016/j.ejmech.2007.02.021 Human immunodeficiency virus type 1 integrase 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
16002283 10.1016/j.bmcl.2005.06.036 CCRF-CEM 1
16002283 10.1016/j.bmcl.2005.06.036 Human immunodeficiency virus 1 1
15109635 10.1016/j.bmcl.2004.03.005 CCRF-CEM 1
15109635 10.1016/j.bmcl.2004.03.005 Human immunodeficiency virus 1 1
15109635 10.1016/j.bmcl.2004.03.005 Human immunodeficiency virus type 1 integrase 1
9667973 10.1021/jm980043e Human immunodeficiency virus 1 1
10821707 10.1021/jm9911581 Human immunodeficiency virus type 1 integrase 1
10821707 10.1021/jm9911581 Gag-Pol polyprotein 1

Data from ChEMBL 36 via Core Engine