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Compound Detail

CHEMBL63055

ALRESTATIN
🧪 Phase II
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🧪 Phase II
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63055
Name ALRESTATIN
Phase Phase II
Structure Type MOL
InChI Key GCUCIFQCGJIRNT-UHFFFAOYSA-N

Known Names

Alrestatin Alrestatina Alrestatine AY-22284 NSC-299132
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
19
Publications
5
Known Names

Molecular Properties

255.2
MW (Da)
1.52
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -stat-; -stat-
USAN Year 1976

Extended Properties

Molecular Formula C14H9NO4
MW 255.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.57

Activity Summary

IC50 10 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 5.82 5.82 1500.0 2
Aldo-keto reductase family 1 member B1
CHEMBL3081
 IC50 5.57 5.285 2700.0 2
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 5.19 4.605 6500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 1500.0 nM 5.82 Inhibitory activity against purified rat lens aldose reductase (RLAR) 8145228
Aldo-keto reductase family 1 member B1 IC50 = 1500.0 nM 5.82 Inhibition of crude aldose reductase of rat lens 3093680
Aldo-keto reductase family 1 member B1 IC50 = 2700.0 nM 5.57 Inhibition of bovine lens aldose reductase with DL-glyceraldehyde as substrate 6422042
Aldo-keto reductase family 1 member B1 IC50 = 6500.0 nM 5.19 Inhibitory activity against human placental aldose reductase in 30 -70% (NH4)2SO... 3925146
Aldo-keto reductase family 1 member B1 IC50 = 10000.0 nM 5.0 In vitro inhibition of partially purified calf lens aldose reductase; value rang... 3121857
Aldo-keto reductase family 1 member B1 IC50 = 22000.0 nM 4.66 Inhibitory activity against human placental aldose reductase in Sepharose 4B col... 3925146
Aldo-keto reductase family 1 member B1 IC50 = 34000.0 nM 4.47 Inhibitory activity against human placental aldose reductase in Sepharose 4B col... 3925146
Aldo-keto reductase family 1 member B1 IC50 = 79000.0 nM 4.1 Inhibitory activity against human placental aldose reductase in Orange A column ... 3925146

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
3925146 10.1021/jm00145a001 Aldo-keto reductase family 1 member B1 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
3121857 10.1021/jm00396a037 Rattus norvegicus 3
6429283 10.1021/np50032a014 Aldo-keto reductase family 1 member B1 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
3121857 10.1021/jm00396a037 Aldo-keto reductase family 1 member B1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
6422042 10.1021/jm00369a003 Rattus norvegicus 2
17283330 10.1073/pnas.0611643104 TCP pilus virulence regulatory protein 1
6808134 10.1021/jm00348a026 Aldo-keto reductase family 1 member B1 1
3093680 10.1021/jm00160a038 Aldo-keto reductase family 1 member B1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
6422042 10.1021/jm00369a003 Aldo-keto reductase family 1 member B1 1
8145228 10.1021/jm00032a011 Aldo-keto reductase family 1 member B1 1
3121857 10.1021/jm00396a037 No relevant target 1
3121857 10.1021/jm00396a037 Unchecked 1

Data from ChEMBL 36 via Core Engine