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Compound Detail

CHEMBL4089817

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O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089817
Phase Preclinical
Structure Type MOL
InChI Key YNGXWVIJSUJZSG-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
3.00
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16FNO4
MW 341.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.59

Activity Summary

IC50 8 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 8.46 8.46 3.5 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.56 6.56 277.0 1
Aldo-keto reductase family 1 member C4
CHEMBL4999
 IC50 6.46 6.46 350.0 1
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.33 6.33 470.0 1
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 6.21 6.21 610.0 1
Carbonyl reductase [NADPH] 1
CHEMBL5586
 IC50 5.96 5.96 1100.0 1
Aldo-keto reductase family 1 member A1
CHEMBL2246
 IC50 5.77 5.77 1700.0 1
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B10 IC50 = 3.5 nM 8.46 Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate 28976752
Aldo-keto reductase family 1 member B1 IC50 = 277.0 nM 6.56 Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate 28976752
Aldo-keto reductase family 1 member C4 IC50 = 350.0 nM 6.46 Inhibition of recombinant human AKR1C4 using S-tetralol as substrate 28976752
Aldo-keto reductase family 1 member C3 IC50 = 470.0 nM 6.33 Inhibition of recombinant human AKR1C3 using S-tetralol as substrate 28976752
Aldo-keto reductase family 1 member C2 IC50 = 610.0 nM 6.21 Inhibition of recombinant human AKR1C2 using S-tetralol as substrate 28976752
Carbonyl reductase [NADPH] 1 IC50 = 1100.0 nM 5.96 Inhibition of recombinant human CBR1 using isatin as substrate 28976752
Aldo-keto reductase family 1 member A1 IC50 = 1700.0 nM 5.77 Inhibition of recombinant human AKR1A1 using pyridine-3-aldehyde as substrate 28976752
Aldo-keto reductase family 1 member C1 IC50 = 12000.0 nM 4.92 Inhibition of recombinant human AKR1C1 using S-tetralol as substrate 28976752

Literature References

PubMed DOI Target Context # Activities
28976752 10.1021/acs.jmedchem.7b00830 Unchecked 9
28976752 10.1021/acs.jmedchem.7b00830 A549/CDDP 4
28976752 10.1021/acs.jmedchem.7b00830 A549 2
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member B10 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member B1 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member A1 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member C1 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member C2 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member C3 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member C4 1
28976752 10.1021/acs.jmedchem.7b00830 Carbonyl reductase [NADPH] 1 1

Data from ChEMBL 36 via Core Engine