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Compound Detail

CHEMBL1682202

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O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682202
Phase Preclinical
Structure Type MOL
InChI Key MDZIRNPRVJEHHX-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

281.2
MW (Da)
4.15
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10F3NO2
MW 281.23
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.15

Activity Summary

IC50 12 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 7.22 7.2133 60.0 3
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.82 4.8167 15000.0 3
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 4.64 4.64 22700.0 3
Aldo-keto reductase family 1 member C4
CHEMBL4999
 IC50 4.2 4.2 62700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 60.0 nM 7.22 Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C3 IC50 = 62.0 nM 7.21 Inhibition of AKR1C3 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C3 IC50 = 62.0 nM 7.21 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C2 IC50 = 15000.0 nM 4.82 Inhibition of AKR1C2 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C2 IC50 = 15000.0 nM 4.82 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C2 IC50 = 15400.0 nM 4.81 Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C1 IC50 = 22700.0 nM 4.64 Inhibition of recombinant AKR1C1 assessed as enzyme catalyzed oxidation of S-tet... 22507964
Aldo-keto reductase family 1 member C1 IC50 = 22700.0 nM 4.64 Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C1 IC50 = 22700.0 nM 4.64 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C4 IC50 = 62700.0 nM 4.2 Inhibition of recombinant AKR1C4 assessed as enzyme catalyzed oxidation of S-tet... 22507964
Aldo-keto reductase family 1 member C4 IC50 = 62700.0 nM 4.2 Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C4 IC50 = 62700.0 nM 4.2 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -

Literature References

PubMed DOI Target Context # Activities
22263837 10.1021/jm201547v Unchecked 5
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C3 2
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member B1 2
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member B10 2
22263837 10.1021/jm201547v Prostaglandin G/H synthase 2 2
21277203 10.1016/j.bmcl.2011.01.010 Aldo-keto reductase family 1 member C3 1
21277203 10.1016/j.bmcl.2011.01.010 Aldo-keto reductase family 1 member C2 1
21277203 10.1016/j.bmcl.2011.01.010 Unchecked 1
22507964 10.1016/j.bmcl.2012.03.085 Aldo-keto reductase family 1 member C1 1
22507964 10.1016/j.bmcl.2012.03.085 Aldo-keto reductase family 1 member C4 1
22507964 10.1016/j.bmcl.2012.03.085 Prostaglandin G/H synthase 1 1
22507964 10.1016/j.bmcl.2012.03.085 Prostaglandin G/H synthase 2 1
22507964 10.1016/j.bmcl.2012.03.085 Androgen receptor 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C2 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C1 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C4 1

Data from ChEMBL 36 via Core Engine