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Compound Detail

CHEMBL200715

(-)-CATECHIN
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Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200715
Name (-)-CATECHIN
Phase Preclinical
Structure Type MOL
InChI Key PFTAWBLQPZVEMU-HIFRSBDPSA-N
4
Targets
7
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
1.55
ALogP
6
HBA
5
HBD
110.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H14O6
MW 290.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 2.30

Activity Summary

IC50 6 meas. best 6.11
Kd 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.11 6.11 770.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.28 4.895 5300.0 2
Beta-secretase 1
CHEMBL4822
 IC50 4.52 4.52 30000.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 Kd 4.31 4.31 48700.0 1
Alpha glucosidase
CHEMBL3833502
 IC50 4.27 4.27 53800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 2400.0 nM Homo sapiens
Ke 1770.0 nM Homo sapiens
Ke 3600.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 770.0 nM 6.11 Inhibition of recombinant rat liver arginase 37257213
Prostaglandin G/H synthase 1 IC50 = 5300.0 nM 5.28 Inhibition of peroxidase activity of COX1 in heep seminal vesicle by TMPD assay 15568761
Beta-secretase 1 IC50 = 30000.0 nM 4.52 Inhibition of human Beta-secretase 1 14592472
Prostaglandin G/H synthase 1 IC50 = 30800.0 nM 4.51 Inhibition of cyclooxygenase activity of COX1 in sheep seminal vesicle in presen... 15568761
Prostaglandin G/H synthase 1 Kd = 48700.0 nM 4.31 Binding affinity to COX1 in sheep seminal vesicle 15568761
Alpha glucosidase IC50 = 53800.0 nM 4.27 Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl beta-D-gluc... 30340897

Literature References

PubMed DOI Target Context # Activities
15568761 10.1021/np0498410 Prostaglandin G/H synthase 1 5
11678656 10.1021/np010222q Raji 4
11678656 10.1021/np010222q Unchecked 4
22348826 10.1016/j.ejmech.2012.01.057 Brugia malayi 3
18313308 10.1016/j.bmc.2008.02.030 Unchecked 3
17685652 10.1021/np070194x Unchecked 3
- 10.1007/s00044-011-9890-z Molecular identity unknown 2
- 10.1007/s00044-011-9890-z Albumin 2
12568546 10.1021/jf020978a Arabidopsis thaliana 2
12568546 10.1021/jf020978a Centaurea diffusa 2
- 10.1007/s00044-011-9890-z Plasma 2
12568546 10.1021/jf020978a Bassia scoparia 2
12568546 10.1021/jf020978a Linaria genistifolia subsp. dalmatica 2
12568546 10.1021/jf020978a Solanum lycopersicum 2
12568546 10.1021/jf020978a Centaurea maculosa 2
16722653 10.1021/jm0600545 Plasmodium falciparum 2
12568546 10.1021/jf020978a Triticum aestivum 2
20097567 10.1016/j.bmc.2009.12.062 Unchecked 2
17685652 10.1021/np070194x Kappa-type opioid receptor 1
16202584 10.1016/j.bmcl.2005.08.087 Beta-amylase 1

Data from ChEMBL 36 via Core Engine