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Compound Detail

CHEMBL40148

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O=C(O)c1ccc2ccc(/C=C/c3ccccc3)nc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40148
Phase Preclinical
Structure Type MOL
InChI Key LYGUWNHNFGYTGZ-RMKNXTFCSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
3.81
ALogP
3
HBA
2
HBD
70.4
PSA (Ų)
0.77
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 C18H13NO3
MW 291.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.16

Activity Summary

IC50 9 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.68 5.38 2100.0 4
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.5 5.5 3200.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 5.47 5.47 3400.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.47 5.47 3400.0 1
Molecular identity unknown
CHEMBL612546
 IC50 5.28 5.28 5300.0 1
Gag-Pol polyprotein
CHEMBL2750
 IC50 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 2100.0 nM 5.68 Inhibitory activity against HIV-1 Integrase in strand transfer (integration) 10780910
Serine/threonine-protein kinase pim-1 IC50 = 3200.0 nM 5.5 Inhibition of PIM1 20363627
Human immunodeficiency virus 1 IC50 = 3400.0 nM 5.47 Inhibitory effect upon disintegration catalyzed by the (50-212) deletion mutant 10780910
Human immunodeficiency virus type 1 protease IC50 = 3400.0 nM 5.47 Compound was tested in vitro to inhibit human immuno virus-1 (HIV-1) using enzym... 10821707
Human immunodeficiency virus type 1 integrase IC50 = 5300.0 nM 5.28 Inhibitory activity against HIV-1 Integrase in 3'-end- processing 10780910
Human immunodeficiency virus type 1 integrase IC50 = 5300.0 nM 5.28 In vitro inhibition of recombinant integrase activity in a standard 3'-processin... 15109635
Human immunodeficiency virus type 1 integrase IC50 = 5248.07 nM 5.28 Inhibition of HIV1 integrase 3' processing activity 17452064
Molecular identity unknown IC50 = 5300.0 nM 5.28 Inhibition of HIV-1 integrase 33609889
Gag-Pol polyprotein IC50 = 10300.0 nM 4.99 Inhibition of rous sarcoma virus (RSV) Integrase. 10821707

Literature References

PubMed DOI Target Context # Activities
10780910 10.1021/jm990467o Human immunodeficiency virus 1 3
10780910 10.1021/jm990467o Human immunodeficiency virus type 1 integrase 2
12361391 10.1021/jm020845g Human immunodeficiency virus 1 2
15109635 10.1016/j.bmcl.2004.03.005 CCRF-CEM 2
10821707 10.1021/jm9911581 Gag-Pol polyprotein 1
10821707 10.1021/jm9911581 Human immunodeficiency virus type 1 protease 1
15109635 10.1016/j.bmcl.2004.03.005 Human immunodeficiency virus type 1 integrase 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
33609889 10.1016/j.ejmech.2021.113220 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine