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Compound Detail

CHEMBL177880

PAMOIC ACID
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O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177880
Name PAMOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key WLJNZVDCPSBLRP-UHFFFAOYSA-N
3
Targets
20
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
4.39
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H16O6
MW 388.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness 0.19

Activity Summary

EC50 11 meas. best 8.7
Ki 6 meas. best 8.05
IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 EC50 8.7 7.2809 2.0 11
G-protein coupled receptor 35
CHEMBL1293267
 Ki 8.05 7.9117 8.9 6
DNA polymerase beta
CHEMBL2392
 IC50 5.05 5.05 9000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 EC50 = 2.0 nM 8.7 Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dy... 33630609
G-protein coupled receptor 35 EC50 = 2.0 nM 8.7 Agonist activity at human GPR35 expressed in CHO-K1 cells by DMR assay 27976894
G-protein coupled receptor 35 EC50 = 2.1 nM 8.68 Agonist activity at human GPR35 by DMR assay 23888932
G-protein coupled receptor 35 EC50 = 3.0 nM 8.52 Agonist activity at GPR-35 (unknown origin) expressed in HT-29 cells by DMR assa... 37077394
G-protein coupled receptor 35 Ki = 8.9 nM 8.05 Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... 37077394
G-protein coupled receptor 35 Ki = 9.6 nM 8.02 Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... 37077394
G-protein coupled receptor 35 Ki = 10.3 nM 7.99 Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... 37077394
G-protein coupled receptor 35 Ki = 11.5 nM 7.94 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 Ki = 14.9 nM 7.83 Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... 37077394
G-protein coupled receptor 35 Ki = 23.0 nM 7.64 Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... 37077394
G-protein coupled receptor 35 EC50 = 30.0 nM 7.52 Agonist activity at human GPR35 by beta-arrestin recruitment assay 37976806
G-protein coupled receptor 35 EC50 = 50.0 nM 7.3 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 500.0 nM 6.3 Agonist activity at human GPR35 receptor expressed in HEK293T cells co-expressin... 33630609
G-protein coupled receptor 35 EC50 = 500.0 nM 6.3 Agonist activity at human GPR35 expressed in CHO-K1 cells after 90 mins by beta-... 27976894
G-protein coupled receptor 35 EC50 = 590.65 nM 6.23 GPCR PRESTO-Tango dose-response in agonist mode with target: GPR35 -
G-protein coupled receptor 35 EC50 = 1200.0 nM 5.92 Agonist activity at GPR-35 (unknown origin) by beta-arrestin assay 37077394
G-protein coupled receptor 35 EC50 = 1200.0 nM 5.92 Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35... 23888932
DNA polymerase beta IC50 = 9000.0 nM 5.05 Inhibition of DNA polymerase beta (unknown origin) 23713606
Unchecked IC50 = 38200.0 nM 4.42 Inhibition of amyloid beta (1 to 42) aggregation after 24 hrs by Thioflavin-T fl... 22966981

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 HEK-293T 304
37077394 10.1021/acsmedchemlett.2c00461 G-protein coupled receptor 35 7
23888932 10.1021/jm4009373 G-protein coupled receptor 35 4
- 10.6019/CHEMBL5058564 Fibroblast 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5058564 HEK-293T 2
33630609 10.1021/acs.jmedchem.0c01624 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Apelin receptor 2

Data from ChEMBL 36 via Core Engine