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Compound Detail

CHEMBL1084644

PROSTAGLANDIN A1
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CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084644
Name PROSTAGLANDIN A1
Phase Preclinical
Structure Type MOL
InChI Key BGKHCLZFGPIKKU-LDDQNKHRSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
4.28
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H32O4
MW 336.47
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.77

Activity Summary

EC50 7 meas. best 5.3
Ki 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier organic anion transporter family member 2A1
CHEMBL2073680
 Ki 6.54 6.54 286.0 1
Nuclear receptor subfamily 4 group A member 2
CHEMBL3879839
 EC50 5.3 5.3 5000.0 2
Nuclear receptor subfamily 4 group A member 2
CHEMBL4523278
 EC50 5.3 5.3 5000.0 2
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 EC50 5.3 5.3 5000.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier organic anion transporter family member 2A1 Ki = 286.0 nM 6.54 TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells 8863817
Nuclear receptor subfamily 4 group A member 2 EC50 = 5000.0 nM 5.3 Agonist activity at Nurr1 in human SK-N-BE(2)-C cells measured by NBRE-based luc... 35797147
Nuclear receptor subfamily 4 group A member 2 EC50 = 5000.0 nM 5.3 Agonist activity at Nurr1 in human SK-N-BE(2)-C cells measured by Gal4-based luc... 35797147
Nuclear receptor subfamily 4 group A member 2 EC50 = 5000.0 nM 5.3 Agonist activity at Nurr1 in mouse MN9D cells measured by NBRE-based luciferase ... 35797147
Nuclear receptor subfamily 4 group A member 2 EC50 = 5000.0 nM 5.3 Agonist activity at Nurr1 in mouse MN9D cells measured by Gal4-based luciferase ... 35797147
Nuclear receptor subfamily 4 group A member 2 EC50 = 5000.0 nM 5.3 Agonist activity at Nurr1 in rat N27-A cells measured by NBRE-based luciferase r... 35797147
Nuclear receptor subfamily 4 group A member 2 EC50 = 5000.0 nM 5.3 Agonist activity at Nurr1 in rat N27-A cells measured by Gal4-based luciferase r... 35797147
Transient receptor potential cation channel subfamily A member 1 EC50 = 15100.0 nM 4.82 Activation of TRPA1 channel 20356305

Literature References

PubMed DOI Target Context # Activities
35797147 10.1021/acs.jmedchem.2c00585 Nuclear receptor subfamily 4 group A member 2 6
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily A member 1 1
12835412 10.1073/pnas.1033060100 ATP-binding cassette sub-family C member 5 1
9426231 10.1016/s0014-5793(97)01442-7 Multidrug resistance-associated protein 1 1
12835412 10.1073/pnas.1033060100 ATP-binding cassette sub-family C member 4 1
12835412 10.1073/pnas.1033060100 Multidrug resistance associated protein 1
8863817 - Solute carrier organic anion transporter family member 2A1 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1

Data from ChEMBL 36 via Core Engine