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Compound Detail

CHEMBL2323522

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COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323522
Phase Preclinical
Structure Type MOL
InChI Key QVDWMUNEMKEXNZ-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
4.18
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.74
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 C21H18ClNO4
MW 383.83
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.46

Activity Summary

IC50 10 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 7.27 5.77 53.5 2
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.8 6.8 160.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 6.12 6.12 750.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 6.0 6.0 1000.0 1
Aldo-keto reductase family 1 member C4
CHEMBL4999
 IC50 5.5 5.5 3150.0 1
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 4.12 4.12 76250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C2 IC50 = 53.5 nM 7.27 Inhibition Assay: Inhibitors were initially screened for an ability to block the... -
Aldo-keto reductase family 1 member C3 IC50 = 160.0 nM 6.8 Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... 23432095
Prostaglandin G/H synthase 1 IC50 = 750.0 nM 6.12 Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4... 23432095
Prostaglandin G/H synthase 1 IC50 = 1000.0 nM 6.0 Inhibition of ovine COX1 by discontinuous radioactive TLC assay 23432095
Aldo-keto reductase family 1 member C4 IC50 = 3150.0 nM 5.5 Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(... 23432095
Aldo-keto reductase family 1 member C2 IC50 = 53650.0 nM 4.27 Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(... 23432095
Aldo-keto reductase family 1 member C1 IC50 = 76250.0 nM 4.12 Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(... 23432095

Literature References

PubMed DOI Target Context # Activities
23432095 10.1021/jm3017656 Unchecked 5
23432095 10.1021/jm3017656 Prostaglandin G/H synthase 1 2
23432095 10.1021/jm3017656 Aldo-keto reductase family 1 member C4 1
23432095 10.1021/jm3017656 Aldo-keto reductase family 1 member C1 1
23432095 10.1021/jm3017656 Aldo-keto reductase family 1 member C2 1
23432095 10.1021/jm3017656 Aldo-keto reductase family 1 member C3 1
29525431 10.1016/j.ejmech.2018.02.069 AMP-activated protein kinase, AMPK 1

Data from ChEMBL 36 via Core Engine