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Compound Detail

CHEMBL93645

ACECLOFENAC
🧪 Phase II
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🧪 Phase II
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93645
Name ACECLOFENAC
Phase Phase II
Structure Type MOL
InChI Key MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Aceclofenac Aceclofenac betadex Aceclofenaco Gerbin Preservex
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names
7
Indications
1
Mechanisms

Molecular Properties

354.2
MW (Da)
3.91
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -ac

Extended Properties

Molecular Formula C16H13Cl2NO4
MW 354.19
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.82

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cyclooxygenase-2 inhibitor INHIBITOR Prostaglandin G/H synthase 2 ✓ ✓

Indications

Arthralgia Arthritis, Rheumatoid Myalgia Osteoarthritis Rheumatic Diseases Spondylitis Pulpitis

ATC Classification

M01AB16
aceclofenac
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M02AA25
aceclofenac
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN

Activity Summary

IC50 4 meas. best 5.89
Kd 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Kd 5.92 5.92 1200.0 1
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 5.89 5.89 1288.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.23 5.23 5927.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Kd = 1200.0 nM 5.92 Binding affinity to TTR (unknown origin) by isothermal titration calorimetric an... 26214366
Aldo-keto reductase family 1 member B1 IC50 = 1288.0 nM 5.89 DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde) -
Mitogen-activated protein kinase 1 IC50 = 5927.0 nM 5.23 DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 511
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
25740159 10.1016/j.bmcl.2015.02.013 No relevant target 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
26214366 10.1021/acs.jmedchem.5b00544 Transthyretin 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
20185316 10.1016/j.bmc.2010.01.068 Leishmania major 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania infantum 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine