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Compound Detail

CHEMBL284384

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O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284384
Phase Preclinical
Structure Type MOL
InChI Key XVNOXZVEWFRQBY-CCEZHUSRSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
6.66
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H22O6
MW 514.53
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness 0.10

Activity Summary

IC50 8 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD(P)H dehydrogenase [quinone] 1
CHEMBL3623
 IC50 6.46 5.34 350.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.43 5.2233 3700.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD(P)H dehydrogenase [quinone] 1 IC50 = 350.0 nM 6.46 Inhibition of human recombinant NQO1 17999461
Human immunodeficiency virus type 1 integrase IC50 = 3700.0 nM 5.43 Integration of DNA by HIV -1 integrase 9003523
Human immunodeficiency virus type 1 integrase IC50 = 3700.0 nM 5.43 Inhibitory activity against HIV-1 integrase 15006380
Human immunodeficiency virus type 1 integrase IC50 = 5500.0 nM 5.26 Inhibitory activity against 3'-processing of DNA by HIV-1 integrase 9003523
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibitory activity against 3'-processing of DNA by HIV-1 integrase 9003523
Human immunodeficiency virus type 1 integrase IC50 = 9200.0 nM 5.04 Inhibitory activity against 3'-processing of DNA by HIV-1 integrase 9003523
Human immunodeficiency virus type 1 integrase IC50 = 9500.0 nM 5.02 Integration of DNA by HIV -1 integrase 9003523
NAD(P)H dehydrogenase [quinone] 1 IC50 = 60000.0 nM 4.22 Inhibition of human recombinant NQO1 in presence of BSA 17999461

Literature References

PubMed DOI Target Context # Activities
9003523 10.1021/jm960450v Human immunodeficiency virus type 1 integrase 5
17999461 10.1021/jm070472p NAD(P)H dehydrogenase [quinone] 1 2
9003523 10.1021/jm960450v ADMET 1
15006380 10.1016/j.bmcl.2004.01.027 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine