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Compound Detail

CHEMBL131904

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O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131904
Phase Preclinical
Structure Type MOL
InChI Key HDQKGDXWDWTJLW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
1.51
ALogP
6
HBA
6
HBD
130.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO6
MW 333.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 4000.0 nM 5.4 In vitro inhibitory activity against HIV-1 integrase. 7473544

Literature References

PubMed DOI Target Context # Activities
7473544 10.1021/jm00021a006 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine