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Compound Detail

CHEMBL1940400

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COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940400
Phase Preclinical
Structure Type MOL
InChI Key STRRKZLLUNQMGW-CSKARUKUSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.30
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20O5
MW 328.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.53

Activity Summary

Ki 8 meas. best 8.59
IC50 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B10
CHEMBL5983
 Ki 8.59 8.1638 2.6 8
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 8.21 7.365 6.2 2
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B10 Ki = 2.6 nM 8.59 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 expre... 22236472
Aldo-keto reductase family 1 member B10 Ki = 3.5 nM 8.46 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Ser30... 22236472
Aldo-keto reductase family 1 member B10 Ki = 5.1 nM 8.29 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Phe12... 22236472
Aldo-keto reductase family 1 member B10 Ki = 5.8 nM 8.24 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Val30... 22236472
Aldo-keto reductase family 1 member B10 IC50 = 6.2 nM 8.21 Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Esch... 22236472
Aldo-keto reductase family 1 member B10 Ki = 7.1 nM 8.15 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Gln30... 22236472
Aldo-keto reductase family 1 member B10 Ki = 7.6 nM 8.12 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Gln11... 22236472
Aldo-keto reductase family 1 member B10 Ki = 15.0 nM 7.82 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Trp22... 22236472
Aldo-keto reductase family 1 member B10 Ki = 23.0 nM 7.64 Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Val30... 22236472
Aldo-keto reductase family 1 member B10 IC50 = 300.0 nM 6.52 Inhibition of AKR1B10-mediated farnesal metabolism in human HeLa cells preincuba... 22236472
Aldo-keto reductase family 1 member B1 IC50 = 4900.0 nM 5.31 Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Esche... 22236472

Literature References

PubMed DOI Target Context # Activities
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B10 18
22236472 10.1016/j.ejmech.2011.12.034 U-937 2
22236472 10.1016/j.ejmech.2011.12.034 HeLa 2
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B1 1
22236472 10.1016/j.ejmech.2011.12.034 Unchecked 1
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member A1 1

Data from ChEMBL 36 via Core Engine