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Compound Detail

CHEMBL430776

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COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)[O-])cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430776
Phase Preclinical
Structure Type MOL
InChI Key XFFQTURHMBFHKK-UHFFFAOYSA-M
Parent Compound CHEMBL505948
Active Moiety CHEMBL505948
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

593.6
MW (Da)
4.94
ALogP
11
HBA
2
HBD
155.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H22NNaO11S
MW 615.55
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness 0.91

Activity Summary

IC50 10 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.1 4.804 8000.0 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.1 4.6833 8000.0 3
Molecular identity unknown
CHEMBL612546
 IC50 5.1 4.95 8000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 8000.0 nM 5.1 The compound was tested in vitro for inhibition of HIV-1 replication 10354398
Human immunodeficiency virus 1 IC50 = 8000.0 nM 5.1 Antiviral activity against HIV1 by cell based assay 22071527
Molecular identity unknown IC50 = 8000.0 nM 5.1 Inhibition of HIV-1 integrase 33276991
Human immunodeficiency virus 1 IC50 = 13000.0 nM 4.89 Antiviral activity against LacZ-containing HIV1 in COS7 cells expressing HXB2 En... 22071527
Human immunodeficiency virus type 1 integrase IC50 = 16000.0 nM 4.8 Inhibitory activity against integrase as yield of terminal cleavage products 10354398
Human immunodeficiency virus type 1 integrase IC50 = 16000.0 nM 4.8 Inhibition of terminal cleavage activity of HIV1 integrase 22071527
Molecular identity unknown IC50 = 16000.0 nM 4.8 Inhibition of HIV1 integrase 27484512
Human immunodeficiency virus type 1 integrase IC50 = 22000.0 nM 4.66 Inhibitory activity against integrase as yield of terminal cleavage products 10354398
Human immunodeficiency virus type 1 integrase IC50 = 22000.0 nM 4.66 Inhibition of strand transfer activity of HIV1 integrase 22071527
Human immunodeficiency virus 1 IC50 = 88000.0 nM 4.06 The compound was tested in vitro for inhibition of PIC (preintegrated complexes)... 10354398

Literature References

PubMed DOI Target Context # Activities
22071527 10.1016/j.bmc.2011.10.030 Human immunodeficiency virus 1 4
22071527 10.1016/j.bmc.2011.10.030 HeLa 4
10354398 10.1021/jm9806650 Human immunodeficiency virus type 1 integrase 3
22071527 10.1016/j.bmc.2011.10.030 Human immunodeficiency virus type 1 integrase 2
10354398 10.1021/jm9806650 Human immunodeficiency virus 1 1
10354398 10.1021/jm9806650 HeLa 1
10354398 10.1021/jm9806650 Molluscum contagiosum virus 1
33276991 10.1016/j.ejmech.2020.113034 Molecular identity unknown 1
27484512 10.1016/j.ejmech.2016.07.056 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine