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Compound Detail

CHEMBL171315

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CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171315
Phase Preclinical
Structure Type MOL
InChI Key YAWOKJUAVYWGTC-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
0.49
ALogP
11
HBA
7
HBD
190.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O11
MW 448.38
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.99

Activity Summary

IC50 7 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 5.15 4.93 7100.0 5
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.42 4.32 38500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 7100.0 nM 5.15 Inhibitory activity against human placental aldose reductase in 30 -70% (NH4)2SO... 3925146
Aldo-keto reductase family 1 member B1 IC50 = 9000.0 nM 5.05 Inhibitory activity against human placental aldose reductase in Orange A column ... 3925146
Aldo-keto reductase family 1 member B1 IC50 = 14000.0 nM 4.85 Inhibitory activity against human placental aldose reductase in Sepharose 4B col... 3925146
Aldo-keto reductase family 1 member B1 IC50 = 16000.0 nM 4.8 Inhibitory activity against human placental aldose reductase in Sepharose 4B col... 3925146
Aldo-keto reductase family 1 member B1 IC50 = 16000.0 nM 4.8 Inhibitory activity against human placental aldose reductase in Orange A column ... 3925146
Human immunodeficiency virus type 1 integrase IC50 = 38500.0 nM 4.42 IC50 was measured as concentration required to inhibit 50% of HIV-integrase inte... 7699704
Human immunodeficiency virus type 1 integrase IC50 = 60000.0 nM 4.22 IC50 was measured as concentration required to inhibit 50% of HIV-integrase clea... 7699704

Literature References

PubMed DOI Target Context # Activities
3925146 10.1021/jm00145a001 Aldo-keto reductase family 1 member B1 5
7699704 10.1021/jm00006a006 Human immunodeficiency virus type 1 integrase 2

Data from ChEMBL 36 via Core Engine