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Compound Detail

CHEMBL37869

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O=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c(O)c3)nc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37869
Phase Preclinical
Structure Type MOL
InChI Key DEHWDDWRZXNDCL-DAFODLJHSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
2.93
ALogP
6
HBA
5
HBD
131.1
PSA (Ų)
0.46
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 C18H13NO6
MW 339.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.22

Activity Summary

IC50 11 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.62 6.1533 240.0 3
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.52 6.472 300.0 5
CCRF-CEM
CHEMBL382
 IC50 5.92 5.92 1200.0 1
Gag-Pol polyprotein
CHEMBL2750
 IC50 5.68 5.68 2100.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 240.0 nM 6.62 Effect upon disintegration catalyzed by the deletion mutant 9667973
Human immunodeficiency virus type 1 integrase IC50 = 300.0 nM 6.52 Inhibitory activity against Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 300.0 nM 6.52 Inhibition of human immunodeficiency virus-1 (HIV-1) integrase. 10821707
Human immunodeficiency virus type 1 integrase IC50 = 300.0 nM 6.52 HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of targe... 9667973
Human immunodeficiency virus type 1 integrase IC50 = 400.0 nM 6.4 Inhibitory activity against Integrase in strand transfer (integration) 10780910
Human immunodeficiency virus type 1 integrase IC50 = 400.0 nM 6.4 In vitro anti-HIV integrase activity against integration (strand transfer) of ta... 9667973
Human immunodeficiency virus 1 IC50 = 1200.0 nM 5.92 Antiviral activities against HIV-1 replication in CEM cells and its ability to l... 10780910
Human immunodeficiency virus 1 IC50 = 1200.0 nM 5.92 Reduction of viral load in the cell supernatant. 12361391
CCRF-CEM IC50 = 1200.0 nM 5.92 Antiviral activity was measured as IC50 by calculating amount of virus present i... 9667973
Gag-Pol polyprotein IC50 = 2100.0 nM 5.68 Inhibition of rous sarcoma virus (RSV) Integrase. 10821707
Serine/threonine-protein kinase pim-1 IC50 = 5500.0 nM 5.26 Inhibition of PIM1 20363627

Literature References

PubMed DOI Target Context # Activities
9667973 10.1021/jm980043e CCRF-CEM 6
12361391 10.1021/jm020845g Human immunodeficiency virus 1 3
10780910 10.1021/jm990467o Human immunodeficiency virus type 1 integrase 2
10780910 10.1021/jm990467o Human immunodeficiency virus 1 2
9667973 10.1021/jm980043e Human immunodeficiency virus type 1 integrase 2
10821707 10.1021/jm9911581 Gag-Pol polyprotein 1
10821707 10.1021/jm9911581 Human immunodeficiency virus type 1 integrase 1
9667973 10.1021/jm980043e Human immunodeficiency virus 1 1
20363627 10.1016/j.bmcl.2010.03.061 Serine/threonine-protein kinase pim-1 1

Data from ChEMBL 36 via Core Engine