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Compound Detail

CHEMBL363228

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Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363228
Phase Preclinical
Structure Type MOL
InChI Key IPAVFMUBTIUYBW-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

259.7
MW (Da)
4.56
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10ClNO2
MW 259.69
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.10

Activity Summary

IC50 10 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 6.3 5.8083 500.0 6
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 6.3 5.0225 500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 500.0 nM 6.3 In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human ... 15369392
Prostaglandin G/H synthase 1 IC50 = 500.0 nM 6.3 Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 le... 23651359
Prostaglandin G/H synthase 1 IC50 = 500.0 nM 6.3 Inhibition of human platelet COX1 by whole blood assay 24531199
Prostaglandin G/H synthase 1 IC50 = 500.0 nM 6.3 Inhibition of LPS-induced COX1 in human whole blood assessed as reduction in TXB... 25768707
Prostaglandin G/H synthase 1 IC50 = 500.0 nM 6.3 Inhibition of ovine COX-1 38219659
Prostaglandin G/H synthase 1 IC50 = 12000.0 nM 4.92 Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibit... 23651359
Prostaglandin G/H synthase 1 IC50 = 18600.0 nM 4.73 Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibit... 23651359
Prostaglandin G/H synthase 1 IC50 = 19000.0 nM 4.72 Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate ... 28710965
Prostaglandin G/H synthase 1 IC50 = 22000.0 nM 4.66 Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay 24531199
Prostaglandin G/H synthase 1 IC50 = 39000.0 nM 4.41 Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachi... 25768707

Literature References

PubMed DOI Target Context # Activities
23651359 10.1021/jm301905a Prostaglandin G/H synthase 1 12
24531199 10.1016/j.ejmech.2013.12.023 Prostaglandin G/H synthase 1 3
25768707 10.1016/j.ejmech.2015.02.049 Prostaglandin G/H synthase 1 3
23651359 10.1021/jm301905a Prostaglandin G/H synthase 2 2
24531199 10.1016/j.ejmech.2013.12.023 Prostaglandin G/H synthase 2 2
38219659 10.1016/j.ejmech.2024.116135 Prostaglandin G/H synthase 2 1
15369392 10.1021/jm040782x Prostaglandin G/H synthase 1 1
38219659 10.1016/j.ejmech.2024.116135 Prostaglandin G/H synthase 1 1
38219659 10.1016/j.ejmech.2024.116135 Unchecked 1
28710965 10.1016/j.ejmech.2017.06.045 Unchecked 1
28710965 10.1016/j.ejmech.2017.06.045 Prostaglandin G/H synthase 2 1
28710965 10.1016/j.ejmech.2017.06.045 Prostaglandin G/H synthase 1 1
25768707 10.1016/j.ejmech.2015.02.049 Prostaglandin G/H synthase 2 1
23651359 10.1021/jm301905a COX-1/COX-2 1
23651359 10.1021/jm301905a Albumin 1
23651359 10.1021/jm301905a ADMET 1
15369392 10.1021/jm040782x Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine