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Compound Detail

CHEMBL36586

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O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3O)nc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36586
Phase Preclinical
Structure Type MOL
InChI Key CPDSFOPJYPRZMV-ORCRQEGFSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
3.22
ALogP
5
HBA
4
HBD
110.9
PSA (Ų)
0.59
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 0.23

Activity Summary

IC50 13 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.3 6.3 500.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.6 5.4983 2500.0 6
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.6 4.475 2500.0 4
Gag-Pol polyprotein
CHEMBL2750
 IC50 4.42 4.42 38300.0 1
CCRF-CEM
CHEMBL382
 IC50 4.1 4.1 79800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 500.0 nM 6.3 Inhibition of PIM1 20363627
Human immunodeficiency virus type 1 integrase IC50 = 2500.0 nM 5.6 Inhibition of human immunodeficiency virus-1 (HIV-1) integrase. 10821707
Human immunodeficiency virus 1 IC50 = 2500.0 nM 5.6 Effect upon disintegration catalyzed by the deletion mutant 9667973
Human immunodeficiency virus type 1 integrase IC50 = 2800.0 nM 5.55 Inhibitory activity against Integrase in strand transfer (integration) 10780910
Human immunodeficiency virus type 1 integrase IC50 = 2800.0 nM 5.55 In vitro anti-HIV integrase activity against integration (strand transfer) of ta... 9667973
Human immunodeficiency virus type 1 integrase IC50 = 3700.0 nM 5.43 Inhibitory activity against Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 3700.0 nM 5.43 HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of targe... 9667973
Human immunodeficiency virus type 1 integrase IC50 = 3715.35 nM 5.43 Inhibition of HIV1 integrase 3' processing activity 17452064
Gag-Pol polyprotein IC50 = 38300.0 nM 4.42 Inhibition of rous sarcoma virus (RSV) Integrase. 10821707
Human immunodeficiency virus 1 IC50 = 80000.0 nM 4.1 Antiviral activities against HIV-1 replication in CEM cells and its ability to l... 10780910
Human immunodeficiency virus 1 IC50 = 80000.0 nM 4.1 Reduction of viral load in the cell supernatant. 12361391
CCRF-CEM IC50 = 79800.0 nM 4.1 Antiviral activity was measured as IC50 by calculating amount of virus present i... 9667973
Human immunodeficiency virus 1 IC50 = 80000.0 nM 4.1 Antiviral activity against HIV1 19112024

Literature References

PubMed DOI Target Context # Activities
9667973 10.1021/jm980043e CCRF-CEM 7
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
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
20363627 10.1016/j.bmcl.2010.03.061 Serine/threonine-protein kinase pim-1 1
17452064 10.1016/j.ejmech.2007.02.021 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine